3,4,7-trimethyl-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 435984
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCC1N(C(=O)CC1)C
• Canonical SMILES: O=C1CCC(N1C)CNC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C18H23N3O2/c1-10-5-6-11(2)16-15(10)12(3)17(20-16)18(23)19-9-13-7-8-14(22)21(13)4/h5-6,13,20H,7-9H2,1-4H3,(H,19,23)
• InChIKey: QEFUNRXUPVESRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-[(1-methyl-5-oxo-2-pyrrolidinyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.237747
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1388981
• LogD (pH = 7.4): 2.1388984
• Log P: 2.1388984
• 摩尔折射率: 90.9765 cm^3
• 极化性: 35.18998 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.6
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3