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

• ChemBase编号: 528778
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)CC)Cc1occc1
• Canonical SMILES: CCC(=O)N(Cc1cc2c(OC)ccc(c2nc1N1CCCC1)OC)Cc1ccco1
• InChI: InChI=1S/C24H29N3O4/c1-4-22(28)27(16-18-8-7-13-31-18)15-17-14-19-20(29-2)9-10-21(30-3)23(19)25-24(17)26-11-5-6-12-26/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3
• InChIKey: BTWINIYENDXMTI-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}-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.553567
• LogD (pH = 7.4): 3.5770948
• Log P: 3.5774035
• 摩尔折射率: 119.6331 cm^3
• 极化性: 46.620266 Å^3
• 极化表面积: 68.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.7
• 极化表面积: 68.04 Å^2