7-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,3-diazepane-2,4-dione

• ChemBase编号: 741970
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-15-7-6-14(18-17(23)19-15)16(22)20-10-8-13(9-11-20)12-4-2-1-3-5-12/h1-5,8,14H,6-7,9-11H2,(H2,18,19,21,23)
• InChIKey: RTROWRAQILKJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-diazepane-2,4-dione
• 别名: 7-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.570043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56605273
• LogD (pH = 7.4): 0.56602407
• Log P: 0.5660531
• 摩尔折射率: 85.4276 cm^3
• 极化性: 32.60468 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.66
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2