N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 424830
• 分子式: C32H33ClN2O5
• 平均质量: 561.06782
• 单一同位素质量: 560.20779985
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CC2OCCC2)cc2c1cc(cc2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)Cc1cc(OC)ccc1OC)CC1CCCO1
• InChI: InChI=1S/C32H33ClN2O5/c1-37-26-10-7-21(8-11-26)32-24(15-22-6-9-25(33)18-29(22)34-32)19-35(20-28-5-4-14-40-28)31(36)17-23-16-27(38-2)12-13-30(23)39-3/h6-13,15-16,18,28H,4-5,14,17,19-20H2,1-3H3
• InChIKey: MGIZRFMGPNVJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[7-chloro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-2-(2,5-dimethoxyphenyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.7153854
• LogD (pH = 7.4): 5.7162166
• Log P: 5.716227
• 摩尔折射率: 154.7284 cm^3
• 极化性: 62.80321 Å^3
• 极化表面积: 70.12 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: 5.92
• LOG S: -5.8
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7