2,7-dioxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3-diazepane-4-carboxamide

• ChemBase编号: 846117
• 分子式: C15H16F3N3O3
• 平均质量: 343.3010496
• 单一同位素质量: 343.11437605
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O3/c16-15(17,18)10-3-1-2-9(8-10)6-7-19-13(23)11-4-5-12(22)21-14(24)20-11/h1-3,8,11H,4-7H2,(H,19,23)(H2,20,21,22,24)
• InChIKey: NKCAOCDHXKVGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dioxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3-diazepane-4-carboxamide
• IUPAC传统名: 2,7-dioxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3-diazepane-4-carboxamide
• 别名: 2,7-dioxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.102427
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0731082
• LogD (pH = 7.4): 1.0730242
• Log P: 1.0731093
• 摩尔折射率: 78.3906 cm^3
• 极化性: 29.266205 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.47
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5