2-{3-[(cyclobutylamino)methyl]-2-methyl-1H-indol-1-yl}acetamide

• ChemBase编号: 697743
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1(c(c(c2c1cccc2)CNC1CCC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNC1CCC1
• InChI: InChI=1S/C16H21N3O/c1-11-14(9-18-12-5-4-6-12)13-7-2-3-8-15(13)19(11)10-16(17)20/h2-3,7-8,12,18H,4-6,9-10H2,1H3,(H2,17,20)
• InChIKey: AOGDJGJJZDXKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(cyclobutylamino)methyl]-2-methyl-1H-indol-1-yl}acetamide
• IUPAC传统名: 2-{3-[(cyclobutylamino)methyl]-2-methylindol-1-yl}acetamide
• 别名: 2-{3-[(cyclobutylamino)methyl]-2-methyl-1H-indol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.302778
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5798227
• LogD (pH = 7.4): -0.81740206
• Log P: 1.6347679
• 摩尔折射率: 80.1579 cm^3
• 极化性: 32.21489 Å^3
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.87
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 5