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

• ChemBase编号: 838485
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1nc2c([nH]1)cccc2)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N5O3/c1-20-12(15(23)21(2)16(20)24)9-14(22)17-8-7-13-18-10-5-3-4-6-11(10)19-13/h3-6,12H,7-9H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: HHCVDGYGEFUCMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56498
• LogD (pH = 7.4): -0.342118
• Log P: -0.33827206
• 摩尔折射率: 85.6372 cm^3
• 极化性: 34.13531 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.06
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5