1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-(4-phenylazepane-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 598714
• 分子式: C29H34N2O3
• 平均质量: 458.59186
• 单一同位素质量: 458.25694296
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O3/c1-21-20-26(32)28(22(2)31(21)19-16-25-12-7-8-14-27(25)34-3)29(33)30-17-9-13-24(15-18-30)23-10-5-4-6-11-23/h4-8,10-12,14,20,24H,9,13,15-19H2,1-3H3
• InChIKey: PGCPMDUNGLXCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-(4-phenylazepane-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-(4-phenylazepane-1-carbonyl)pyridin-4-one
• 别名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-[(4-phenyl-1-azepanyl)carbonyl]-4(1H)-pyridinone

理论计算性质

Provided by Chembridge

• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -6.14

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.859817
• LogD (pH = 7.4): 4.8598185
• Log P: 4.8598185
• 摩尔折射率: 139.4566 cm^3
• 极化性: 52.31492 Å^3
• 极化表面积: 49.85 Å^2