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

• ChemBase编号: 863991
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CC1NCCOC1)C
• Canonical SMILES: O=C(CC1COCCN1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H22N4O3/c1-19-13-4-3-11(7-14(13)20(2)16(19)22)9-18-15(21)8-12-10-23-6-5-17-12/h3-4,7,12,17H,5-6,8-10H2,1-2H3,(H,18,21)
• InChIKey: CWDWDWBGLNPALP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.291796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5221803
• LogD (pH = 7.4): -0.80561393
• Log P: -0.23324691
• 摩尔折射率: 85.7222 cm^3
• 极化性: 33.056675 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -1.12
• LOG S: -1.88
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 4