N-cyclopropyl-N-{[4-(thiophen-3-ylmethoxy)phenyl]methyl}quinoline-2-carboxamide

• ChemBase编号: 418369
• 分子式: C25H22N2O2S
• 平均质量: 414.51938
• 单一同位素质量: 414.14019895
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCc2cscc2)cc1)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCc1cscc1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H22N2O2S/c28-25(24-12-7-20-3-1-2-4-23(20)26-24)27(21-8-9-21)15-18-5-10-22(11-6-18)29-16-19-13-14-30-17-19/h1-7,10-14,17,21H,8-9,15-16H2
• InChIKey: QYWUZBYDFPHROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(thiophen-3-ylmethoxy)phenyl]methyl}quinoline-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(thiophen-3-ylmethoxy)phenyl]methyl}quinoline-2-carboxamide
• 别名: N-cyclopropyl-N-[4-(3-thienylmethoxy)benzyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3520207
• LogD (pH = 7.4): 5.3520246
• Log P: 5.3520246
• 摩尔折射率: 118.4845 cm^3
• 极化性: 46.78032 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.76
• LOG S: -6.37
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7