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

• ChemBase编号: 343469
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(c(CN(C(=O)C2CC2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CC1)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C24H31N3O3/c1-29-20-9-8-18-13-19(23(25-22(18)14-20)26-10-2-3-11-26)15-27(24(28)17-6-7-17)16-21-5-4-12-30-21/h8-9,13-14,17,21H,2-7,10-12,15-16H2,1H3
• InChIKey: XPFHYRCJEIJVIV-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)cyclopropanecarboxamide
• IUPAC传统名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
• 别名: N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.938823
• LogD (pH = 7.4): 3.4357834
• Log P: 3.4482045
• 摩尔折射率: 117.1934 cm^3
• 极化性: 46.083508 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.14
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6