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

• ChemBase编号: 536322
• 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)Cc1c(OC)cccc1)CC)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O3/c1-4-25-28(26(32)19-21(2)31(25)20-24-13-8-9-15-27(24)34-3)29(33)30-17-10-14-23(16-18-30)22-11-6-5-7-12-22/h5-9,11-13,15,19,23H,4,10,14,16-18,20H2,1-3H3
• InChIKey: NVHLTJKNNSHWDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0936775
• LogD (pH = 7.4): 5.09368
• Log P: 5.09368
• 摩尔折射率: 139.2256 cm^3
• 极化性: 52.389416 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.47
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4