N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase编号: 339832
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)Cc1cc2NC(=O)COc2cc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C22H23N3O3/c1-3-17-13(2)16-8-15(4-6-18(16)24-17)11-23-21(26)10-14-5-7-20-19(9-14)25-22(27)12-28-20/h4-9,24H,3,10-12H2,1-2H3,(H,23,26)(H,25,27)
• InChIKey: ZTMKYUPCEHDCKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.593924
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8678355
• LogD (pH = 7.4): 2.8678095
• Log P: 2.867836
• 摩尔折射率: 109.2656 cm^3
• 极化性: 42.044273 Å^3
• 极化表面积: 83.22 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: 3
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.66
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5