N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 428315
• 分子式: C32H32N2O7
• 平均质量: 556.60568
• 单一同位素质量: 556.22095137
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)c1cc2c(OCO2)cc1)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1)OC
• InChI: InChI=1S/C32H32N2O7/c1-36-25-9-5-4-8-23(25)30-21(15-24-26(37-2)12-13-28(38-3)31(24)33-30)17-34(18-22-7-6-14-39-22)32(35)20-10-11-27-29(16-20)41-19-40-27/h4-5,8-13,15-16,22H,6-7,14,17-19H2,1-3H3
• InChIKey: MQFCTVQSGZHPBB-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}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.75519
• LogD (pH = 7.4): 4.7552495
• Log P: 4.7552505
• 摩尔折射率: 151.6391 cm^3
• 极化性: 61.3488 Å^3
• 极化表面积: 88.58 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: 8
• 质子供体: 0
• Log P: 5.03
• LOG S: -5.02
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 6