N-[(3-methoxyphenyl)methyl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 628268
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCn1c(C)nc2c1cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H25N3O2/c1-4-13-24(16-18-8-7-9-19(15-18)27-3)22(26)12-14-25-17(2)23-20-10-5-6-11-21(20)25/h4-11,15H,1,12-14,16H2,2-3H3
• InChIKey: ZTXOACWLMABOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-(2-methyl-1,3-benzodiazol-1-yl)-N-(prop-2-en-1-yl)propanamide
• Synonyms: N-allyl-N-(3-methoxybenzyl)-3-(2-methyl-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5782566
• LogD (pH = 7.4): 3.2360532
• Log P: 3.259702
• Molar Refractivity: 106.944 cm^3
• Polarizability: 42.40176 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -5.05
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8