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

• ChemBase编号: 484615
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C19H25N3O3/c1-11-5-6-12(2)17-16(11)13(3)18(21-17)19(24)20-14-9-15(23)22(10-14)7-8-25-4/h5-6,14,21H,7-10H2,1-4H3,(H,20,24)
• InChIKey: WEMDJVYTPGXPIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.232198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8032615
• LogD (pH = 7.4): 1.8032616
• Log P: 1.8032616
• 摩尔折射率: 97.265 cm^3
• 极化性: 37.72311 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.77
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5