2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide

• ChemBase编号: 535881
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1n(c2c(n1)cccc2)C(C)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C18H23N5O3/c1-11(2)23-13-8-6-5-7-12(13)20-15(23)10-19-16(24)9-14-17(25)22(4)18(26)21(14)3/h5-8,11,14H,9-10H2,1-4H3,(H,19,24)
• InChIKey: JNTDKMOFFOOLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.29

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.502799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33680674
• LogD (pH = 7.4): 0.42058426
• Log P: 0.42177424
• 摩尔折射率: 95.0019 cm^3
• 极化性: 37.72849 Å^3
• 极化表面积: 87.54 Å^2