1-[4-(2,4-difluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 387217
• 分子式: C16H20F2N2O4
• 平均质量: 342.3378064
• 单一同位素质量: 342.13911357
• SMILES: c1(C(=O)N2CCN(C(=O)COC)CCC2)c(c(c(cc1)F)OC)F
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1ccc(c(c1F)OC)F
• InChI: InChI=1S/C16H20F2N2O4/c1-23-10-13(21)19-6-3-7-20(9-8-19)16(22)11-4-5-12(17)15(24-2)14(11)18/h4-5H,3,6-10H2,1-2H3
• InChIKey: VQJLBTDAWZDWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,4-difluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-(2,4-difluoro-3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
• 别名: 1-(2,4-difluoro-3-methoxybenzoyl)-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.35882294
• LogD (pH = 7.4): 0.35882297
• Log P: 0.35882297
• 摩尔折射率: 83.4659 cm^3
• 极化性: 31.148537 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.824692
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 0.31
• LOG S: -3.27
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4