N-[2-(1H-indol-1-yl)ethyl]-N,1,5,6-tetramethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 775185
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1cc(C)c(n(c1=O)C)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C20H23N3O2/c1-14-13-17(20(25)22(4)15(14)2)19(24)21(3)11-12-23-10-9-16-7-5-6-8-18(16)23/h5-10,13H,11-12H2,1-4H3
• InChIKey: NIQROLDBLWEOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N,1,5,6-tetramethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N,1,5,6-tetramethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N,1,5,6-tetramethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0377831
• LogD (pH = 7.4): 2.0377834
• Log P: 2.0377834
• 摩尔折射率: 100.8052 cm^3
• 极化性: 38.84842 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 2.34
• LOG S: -3.66
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 4