3-(azepane-1-carbonyl)-6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 618296
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCCCCC1)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C27H31N3O2/c1-21-19-25(31)26(27(32)29-17-9-2-3-10-18-29)24(15-14-22-11-5-4-6-12-22)30(21)20-23-13-7-8-16-28-23/h4-8,11-13,16,19H,2-3,9-10,14-15,17-18,20H2,1H3
• InChIKey: RJQBJVNOXNAWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(azepane-1-carbonyl)-6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
• 别名: 3-(1-azepanylcarbonyl)-6-methyl-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.255329
• LogD (pH = 7.4): 4.2724767
• Log P: 4.2727
• 摩尔折射率: 130.1357 cm^3
• 极化性: 48.895954 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.14
• LOG S: -5.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6