3,4-dimethoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 498532
• 分子式: C29H35N3O5
• 平均质量: 505.6053
• 单一同位素质量: 505.25767124
• SMILES: c1(c(CN(C(=O)c2cc(c(cc2)OC)OC)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(c(c1)OC)OC)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C29H35N3O5/c1-34-23-10-8-20-15-22(28(30-25(20)17-23)31-12-4-5-13-31)18-32(19-24-7-6-14-37-24)29(33)21-9-11-26(35-2)27(16-21)36-3/h8-11,15-17,24H,4-7,12-14,18-19H2,1-3H3
• InChIKey: ITXFLUYBCZEHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3,4-dimethoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3,4-dimethoxy-N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6979103
• LogD (pH = 7.4): 4.1948214
• Log P: 4.20724
• 摩尔折射率: 143.3911 cm^3
• 极化性: 55.698215 Å^3
• 极化表面积: 73.36 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: 5.34
• LOG S: -4.87
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6