N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 850246
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(c2cc(C(=O)NCc3cc4c(c([nH]c4cc3)C)C)ccc2OCC1=O)C
• Canonical SMILES: O=C(c1ccc2c(c1)N(C)C(=O)CO2)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H21N3O3/c1-12-13(2)23-17-6-4-14(8-16(12)17)10-22-21(26)15-5-7-19-18(9-15)24(3)20(25)11-27-19/h4-9,23H,10-11H2,1-3H3,(H,22,26)
• InChIKey: NPOCFEHOTKSTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-methyl-3-oxo-2H-1,4-benzoxazine-6-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.709976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.229214
• LogD (pH = 7.4): 2.2292142
• Log P: 2.2292142
• 摩尔折射率: 103.8061 cm^3
• 极化性: 39.98359 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3