N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide

• ChemBase编号: 352889
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CC1C(=O)N(C(=O)N1)CCC)C
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H23N5O4/c1-4-7-23-16(25)12(20-17(23)26)9-15(24)19-10-11-5-6-13-14(8-11)22(3)18(27)21(13)2/h5-6,8,12H,4,7,9-10H2,1-3H3,(H,19,24)(H,20,26)
• InChIKey: MGYHXOHPQMMIIW-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-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.292118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.016893515
• LogD (pH = 7.4): -0.016947854
• Log P: -0.016892817
• 摩尔折射率: 97.2448 cm^3
• 极化性: 37.005333 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.01
• 极化表面积: 105.44 Å^2
• 可自由旋转的化学键: 6