N-{2-[(2-chlorophenyl)formamido]ethyl}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 551992
• 分子式: C16H19ClN4O4
• 平均质量: 366.79946
• 单一同位素质量: 366.10948279
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCNC(=O)c1c(Cl)cccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H19ClN4O4/c1-20-12(15(24)21(2)16(20)25)9-13(22)18-7-8-19-14(23)10-5-3-4-6-11(10)17/h3-6,12H,7-9H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: YEDYWFORJOLOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-chlorophenyl)formamido]ethyl}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)formamido]ethyl}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: 2-chloro-N-(2-{[(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.468978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17910072
• LogD (pH = 7.4): -0.17910098
• Log P: -0.17910065
• 摩尔折射率: 90.9566 cm^3
• 极化性: 34.678577 Å^3
• 极化表面积: 98.82 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: -1.47
• LOG S: -1.93
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6