4-(3,4-difluorobenzoyl)-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 370160
• 分子式: C21H22F2N2O4
• 平均质量: 404.4071864
• 单一同位素质量: 404.15476363
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC(=O)N(CC(C1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H22F2N2O4/c1-28-16-6-3-14(4-7-16)10-24-11-17(29-2)12-25(13-20(24)26)21(27)15-5-8-18(22)19(23)9-15/h3-9,17H,10-13H2,1-2H3
• InChIKey: LCZOCBBVJVFHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorobenzoyl)-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-(3,4-difluorobenzoyl)-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 4-(3,4-difluorobenzoyl)-6-methoxy-1-(4-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388618
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0831034
• LogD (pH = 7.4): 2.0831034
• Log P: 2.0831034
• 摩尔折射率: 102.8833 cm^3
• 极化性: 38.779243 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -2.17
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3