N-(3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N-methylmorpholine-2-carboxamide

• ChemBase ID: 562852
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(c2c(CCc3c1cccc3)cccc2)CCCN(C(=O)C1OCCNC1)C
• Canonical SMILES: O=C(N(CCCN1c2ccccc2CCc2c1cccc2)C)C1CNCCO1
• InChI: InChI=1S/C23H29N3O2/c1-25(23(27)22-17-24-13-16-28-22)14-6-15-26-20-9-4-2-7-18(20)11-12-19-8-3-5-10-21(19)26/h2-5,7-10,22,24H,6,11-17H2,1H3
• InChIKey: UVPAFBKVFKJABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N-methylmorpholine-2-carboxamide
• IUPAC Traditional name: N-(3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N-methylmorpholine-2-carboxamide
• Synonyms: N-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-N-methyl-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.021019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8140047
• LogD (pH = 7.4): 2.5104232
• Log P: 3.0073695
• Molar Refractivity: 111.8309 cm^3
• Polarizability: 43.13514 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -5.27
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5