1-cyclopentyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 629978
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCCC(CC1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C27H33N3O3/c1-2-15-28-26(32)23-18-30(22-12-6-7-13-22)19-24(25(23)31)27(33)29-16-8-11-21(14-17-29)20-9-4-3-5-10-20/h2-5,9-10,18-19,21-22H,1,6-8,11-17H2,(H,28,32)
• InChIKey: CYRAJCNTBDAABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-cyclopentyl-4-oxo-5-[(4-phenyl-1-azepanyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.246696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6901371
• LogD (pH = 7.4): 3.6901383
• Log P: 3.6901383
• 摩尔折射率: 130.3567 cm^3
• 极化性: 49.715523 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.63
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6