N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 653835
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CC(=O)NC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CNC(=O)C1)C
• InChI: InChI=1S/C18H23N3O2/c1-4-15-11(3)14-6-10(2)5-12(17(14)21-15)8-20-18(23)13-7-16(22)19-9-13/h5-6,13,21H,4,7-9H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: XOWLOKOKKBUABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424543
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.7879378
• LogD (pH = 7.4): 1.7879376
• Log P: 1.7879378
• 摩尔折射率: 90.5179 cm^3
• 极化性: 35.394264 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 0.75
• LOG S: -2.13
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4