N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 606337
• 分子式: C32H34N2O5
• 平均质量: 526.62276
• 单一同位素质量: 526.2467722
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)c1ccc(cc1)C)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)c1ccc(cc1)C)CC1CCCO1)OC
• InChI: InChI=1S/C32H34N2O5/c1-21-11-13-22(14-12-21)32(35)34(20-24-8-7-17-39-24)19-23-18-26-28(37-3)15-16-29(38-4)31(26)33-30(23)25-9-5-6-10-27(25)36-2/h5-6,9-16,18,24H,7-8,17,19-20H2,1-4H3
• InChIKey: AJWNSRHENKSHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-4-methyl-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.645378
• LogD (pH = 7.4): 5.6454377
• Log P: 5.645438
• 摩尔折射率: 150.9134 cm^3
• 极化性: 60.682167 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.73
• LOG S: -6.37
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6