N-[(5-methoxy-1H-indol-2-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 357097
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CC(C(=O)NCc2[nH]c3c(c2)cc(cc3)OC)C1)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C19H25N3O3/c1-12(2)10-22-11-14(8-18(22)23)19(24)20-9-15-6-13-7-16(25-3)4-5-17(13)21-15/h4-7,12,14,21H,8-11H2,1-3H3,(H,20,24)
• InChIKey: BLIGBEPQKRIIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.374136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2693202
• LogD (pH = 7.4): 1.2693204
• Log P: 1.2693204
• 摩尔折射率: 95.7434 cm^3
• 极化性: 38.144722 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.16
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6