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

• ChemBase编号: 629810
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c2c1C(=O)CCC2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-13-19(20-16(22-13)9-6-10-18(20)25)21(26)24(2)12-15-11-17(23-27-15)14-7-4-3-5-8-14/h3-5,7-8,11,22H,6,9-10,12H2,1-2H3
• InChIKey: MXIYKGFNGRIKRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.898355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.664751
• LogD (pH = 7.4): 2.6647394
• Log P: 2.6647515
• 摩尔折射率: 103.8348 cm^3
• 极化性: 39.536087 Å^3
• 极化表面积: 79.2 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.28
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4