N-[2-(4-chlorophenyl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide

• ChemBase ID: 216864
• Molecular Formular: C29H22ClN3O3
• Molecular Mass: 495.95628
• Monoisotopic Mass: 495.13496926
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCc1ccc(Cl)cc1)C)ccn4)cccc3
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C29H22ClN3O3/c1-17(28(34)32-14-12-18-6-8-19(30)9-7-18)36-20-10-11-25-24(16-20)22-13-15-31-26-21-4-2-3-5-23(21)29(35)33(25)27(22)26/h2-11,13,15-17H,12,14H2,1H3,(H,32,34)
• InChIKey: NOHZPKTWMABJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide

Database IDs

• PubChem SID: 164272774
• PubChem CID: 16407044

CALCULATED PROPERTIES

• Acid pKa: 14.448797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.027181
• LogD (pH = 7.4): 5.0299797
• Log P: 5.0300155
• Molar Refractivity: 137.8953 cm^3
• Polarizability: 56.845005 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds