N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 788896
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(c(CN(C(=O)c2cocc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cocc1)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C25H29N3O4/c1-30-21-7-6-18-13-20(24(26-23(18)14-21)27-9-2-3-10-27)15-28(16-22-5-4-11-32-22)25(29)19-8-12-31-17-19/h6-8,12-14,17,22H,2-5,9-11,15-16H2,1H3
• InChIKey: KTCCBUCIMGFZHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1534984
• LogD (pH = 7.4): 3.6504095
• Log P: 3.6628282
• 摩尔折射率: 122.9781 cm^3
• 极化性: 47.530903 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.13
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6