2,5-dimethoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 487344
• 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)c2c(ccc(c2)OC)OC)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCCC1)OC)CC1CCCO1)OC
• InChI: InChI=1S/C29H35N3O5/c1-34-22-10-11-27(36-3)25(16-22)29(33)32(19-24-7-6-14-37-24)18-21-15-20-8-9-23(35-2)17-26(20)30-28(21)31-12-4-5-13-31/h8-11,15-17,24H,4-7,12-14,18-19H2,1-3H3
• InChIKey: BHWIPDKELGPCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2,5-dimethoxy-N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2,5-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: 55.69851 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: 5.69
• LOG S: -4.98
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6