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

• ChemBase编号: 670089
• 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)NCCCc1nc2c(n1C)cccc2)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H23N5O3/c1-21-13-8-5-4-7-12(13)20-15(21)9-6-10-19-16(24)11-14-17(25)23(3)18(26)22(14)2/h4-5,7-8,14H,6,9-11H2,1-3H3,(H,19,24)
• InChIKey: ZVHRXXUYZRVFCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.010137866
• LogD (pH = 7.4): 0.17112751
• Log P: 0.1740652
• 摩尔折射率: 95.2889 cm^3
• 极化性: 37.729656 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -0.29
• LOG S: -2.87
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6