N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 442590
• 分子式: C29H35N5O4
• 平均质量: 517.6193
• 单一同位素质量: 517.26890463
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)CCn1nc(cc1C)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1nc(cc1C)C)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C29H35N5O4/c1-20-16-21(2)34(31-20)14-11-27(35)33(19-23-8-7-15-38-23)18-22-17-24-25(36-3)9-10-26(37-4)28(24)30-29(22)32-12-5-6-13-32/h7-10,15-17H,5-6,11-14,18-19H2,1-4H3
• InChIKey: YRHNCFLRECXULO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5203793
• LogD (pH = 7.4): 3.5468998
• Log P: 3.5472467
• 摩尔折射率: 157.8491 cm^3
• 极化性: 56.548504 Å^3
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.05
• LOG S: -6.3
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 8