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

• ChemBase编号: 326543
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCN1C(=O)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C18H23N3O2/c1-11-9-12(2)16-14(10-11)13(3)17(20-16)18(23)19-6-8-21-7-4-5-15(21)22/h9-10,20H,4-8H2,1-3H3,(H,19,23)
• InChIKey: HMIVPCCGEXCUGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.094088
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0791311
• LogD (pH = 7.4): 2.0791311
• Log P: 2.0791314
• 摩尔折射率: 91.3063 cm^3
• 极化性: 35.189617 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.94
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4