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

• ChemBase编号: 333982
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C16H19N3O2/c1-11-8-12-4-2-3-5-14(12)19(11)7-6-17-16(21)13-9-15(20)18-10-13/h2-5,8,13H,6-7,9-10H2,1H3,(H,17,21)(H,18,20)
• InChIKey: ARXPSSPWRFSBLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.55983
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.53949636
• LogD (pH = 7.4): 0.53949636
• Log P: 0.53949636
• 摩尔折射率: 80.2846 cm^3
• 极化性: 31.868643 Å^3
• 极化表面积: 63.13 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.43
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 4