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

• ChemBase编号: 675742
• 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)Cc1ccc(cc1)OC)CC)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O3/c1-4-26-28(27(32)19-21(2)31(26)20-22-12-14-25(34-3)15-13-22)29(33)30-17-8-11-24(16-18-30)23-9-6-5-7-10-23/h5-7,9-10,12-15,19,24H,4,8,11,16-18,20H2,1-3H3
• InChIKey: ZYPPOJHRWKTSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-3-(4-phenylazepane-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-3-(4-phenylazepane-1-carbonyl)pyridin-4-one
• 别名: 2-ethyl-1-(4-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: 52.389164 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: -5.5
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4