N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 455541
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C18H27N3O3/c1-3-21-9-10-24-13(11-21)7-8-19-18(23)16-12(2)20-14-5-4-6-15(22)17(14)16/h13,20H,3-11H2,1-2H3,(H,19,23)
• InChIKey: BVPYCYPVBFVWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.952976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6109065
• LogD (pH = 7.4): 0.58486545
• Log P: 0.67565894
• 摩尔折射率: 94.6196 cm^3
• 极化性: 35.569324 Å^3
• 极化表面积: 74.43 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: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.03
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5