N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 626703
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: c12c(C(=O)N(C3CC3)Cc3ccc(OCC4CCC4)cc3)cccc2c(c([nH]1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C26H30N2O2/c1-17-18(2)27-25-23(17)7-4-8-24(25)26(29)28(21-11-12-21)15-19-9-13-22(14-10-19)30-16-20-5-3-6-20/h4,7-10,13-14,20-21,27H,3,5-6,11-12,15-16H2,1-2H3
• InChIKey: IWTHQWYDNIKXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.078714
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.340495
• LogD (pH = 7.4): 5.340495
• Log P: 5.340495
• 摩尔折射率: 121.0372 cm^3
• 极化性: 47.313065 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 5.84
• LOG S: -7.72
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7