N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylquinoline-2-carboxamide

• ChemBase编号: 404401
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H26N2O2/c28-25(24-15-10-20-6-1-2-7-23(20)26-24)27(21-11-12-21)16-18-8-13-22(14-9-18)29-17-19-4-3-5-19/h1-2,6-10,13-15,19,21H,3-5,11-12,16-17H2
• InChIKey: VBDWQMPMIBGGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylquinoline-2-carboxamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylquinoline-2-carboxamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0722513
• LogD (pH = 7.4): 5.0722556
• Log P: 5.0722556
• 摩尔折射率: 113.3091 cm^3
• 极化性: 45.202114 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: 4.88
• LOG S: -6.07
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7