N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 776659
• 分子式: C14H15F2N3O4
• 平均质量: 327.2834064
• 单一同位素质量: 327.10306242
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)C1CCC(=O)NC(=O)N1)F
• InChI: InChI=1S/C14H15F2N3O4/c1-23-10-4-2-8(15)7(12(10)16)6-17-13(21)9-3-5-11(20)19-14(22)18-9/h2,4,9H,3,5-6H2,1H3,(H,17,21)(H2,18,19,20,22)
• InChIKey: RKBMLTKRNQWBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.351239
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.0343262
• LogD (pH = 7.4): 0.033852205
• Log P: 0.034332246
• 摩尔折射率: 74.5579 cm^3
• 极化性: 28.296003 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.08
• LOG S: -2.96
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4