N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide

• ChemBase编号: 426150
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: [nH]1c(c(c2c1ccc(c2)C(=O)NCC1ON=C(C1)CC)C)C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H21N3O2/c1-4-13-8-14(22-20-13)9-18-17(21)12-5-6-16-15(7-12)10(2)11(3)19-16/h5-7,14,19H,4,8-9H2,1-3H3,(H,18,21)
• InChIKey: GPSXKDZBFNIIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.948093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8705773
• LogD (pH = 7.4): 2.8800251
• Log P: 2.880147
• 摩尔折射率: 86.2777 cm^3
• 极化性: 33.628456 Å^3
• 极化表面积: 66.48 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: 3.03
• LOG S: -3.97
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4