N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 546561
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)C(CC1)C)CC(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)CN1CCC(C1=O)C
• InChI: InChI=1S/C18H23N3O2/c1-14-7-9-21(18(14)23)13-17(22)19(2)11-12-20-10-8-15-5-3-4-6-16(15)20/h3-6,8,10,14H,7,9,11-13H2,1-2H3
• InChIKey: ZERVXXKDGYCHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(3-methyl-2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.496965
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4296048
• LogD (pH = 7.4): 1.4296048
• Log P: 1.4296048
• 摩尔折射率: 89.5015 cm^3
• 极化性: 35.635754 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.98
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5