N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 607303
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C20H28N2O2/c1-13-6-7-14(2)19-18(13)16(15(3)21-19)10-17(24)22(4)11-20(12-23)8-5-9-20/h6-7,21,23H,5,8-12H2,1-4H3
• InChIKey: NLXRXBWEHZTKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.06503
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8989453
• LogD (pH = 7.4): 2.8989453
• Log P: 2.8989453
• 摩尔折射率: 98.0156 cm^3
• 极化性: 38.50682 Å^3
• 极化表面积: 56.33 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: 2.57
• LOG S: -3.79
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5