2-(1,3-benzoxazol-2-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase编号: 625364
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Cc1nc2c(o1)cccc2)C
• Canonical SMILES: O=C(Cc1nc2c(o1)cccc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H18N4O3/c1-22-14-8-7-12(9-15(14)23(2)19(22)25)11-20-17(24)10-18-21-13-5-3-4-6-16(13)26-18/h3-9H,10-11H2,1-2H3,(H,20,24)
• InChIKey: AJAZUYPXSADAQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.862557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7385269
• LogD (pH = 7.4): 1.7385274
• Log P: 1.7385275
• 摩尔折射率: 95.008 cm^3
• 极化性: 37.26223 Å^3
• 极化表面积: 78.68 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: 1.31
• LOG S: -4.42
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4