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

• ChemBase编号: 844571
• 分子式: C29H34N4O4
• 平均质量: 502.60466
• 单一同位素质量: 502.25800559
• SMILES: c1(c(CN(C(=O)c2ccc(NC(=O)C)cc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)NC(=O)C)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C29H34N4O4/c1-20(34)30-24-10-7-21(8-11-24)29(35)33(19-26-6-5-15-37-26)18-23-16-22-9-12-25(36-2)17-27(22)31-28(23)32-13-3-4-14-32/h7-12,16-17,26H,3-6,13-15,18-19H2,1-2H3,(H,30,34)
• InChIKey: MEPDJIFLYHVFKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2509632
• LogD (pH = 7.4): 3.747874
• Log P: 3.760293
• 摩尔折射率: 145.3277 cm^3
• 极化性: 55.540752 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.65
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7