7-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,3-diazepane-2,4-dione

• ChemBase编号: 698906
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O3/c19-14-4-1-3-13(11-14)12-22-7-2-8-23(10-9-22)17(25)15-5-6-16(24)21-18(26)20-15/h1,3-4,11,15H,2,5-10,12H2,(H2,20,21,24,26)
• InChIKey: CNIGKGXKMLXBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,3-diazepane-2,4-dione
• 别名: 7-{[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.521095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5789554
• LogD (pH = 7.4): -0.05623961
• Log P: 0.18005696
• 摩尔折射率: 93.6905 cm^3
• 极化性: 35.863724 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.47
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3