2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}acetamide

• ChemBase编号: 532030
• 分子式: C33H32N2O5
• 平均质量: 536.61758
• 单一同位素质量: 536.23112213
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)Cc2occc2)cc2c1c(ccc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c(C)cccc2cc1CN(C(=O)Cc1cc(OC)ccc1OC)Cc1ccco1
• InChI: InChI=1S/C33H32N2O5/c1-22-7-5-8-24-17-26(33(34-32(22)24)23-10-12-27(37-2)13-11-23)20-35(21-29-9-6-16-40-29)31(36)19-25-18-28(38-3)14-15-30(25)39-4/h5-18H,19-21H2,1-4H3
• InChIKey: GNWLGUYOZBYWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-(2-furylmethyl)-N-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.9852967
• LogD (pH = 7.4): 5.991653
• Log P: 5.9917345
• 摩尔折射率: 153.7136 cm^3
• 极化性: 61.85889 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.48
• LOG S: -5.35
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7