7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase编号: 731316
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C17H21ClN4O3/c1-11-2-3-12(18)10-14(11)21-6-8-22(9-7-21)16(24)13-4-5-15(23)20-17(25)19-13/h2-3,10,13H,4-9H2,1H3,(H2,19,20,23,25)
• InChIKey: GCEWLGZTQWFNLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1,3-diazepane-2,4-dione
• 别名: 7-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.4216585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2614266
• LogD (pH = 7.4): 1.2614666
• Log P: 1.2615085
• 摩尔折射率: 94.3406 cm^3
• 极化性: 35.775463 Å^3
• 极化表面积: 81.75 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: 1.55
• LOG S: -3.18
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2