2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 762357
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)Cn2c(=O)oc3c2cccc3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H21N3O3/c1-12-8-15(20-16(9-12)13(2)14(3)23-20)10-22-19(25)11-24-17-6-4-5-7-18(17)27-21(24)26/h4-9,23H,10-11H2,1-3H3,(H,22,25)
• InChIKey: AYRVAFXMTMSVGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.919315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1400487
• LogD (pH = 7.4): 3.1400487
• Log P: 3.1400487
• 摩尔折射率: 103.1148 cm^3
• 极化性: 40.118282 Å^3
• 极化表面积: 74.43 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: 3.25
• LOG S: -4.62
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 4