1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 762955
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)F)CCC(=O)NCC1C
• Canonical SMILES: COc1cc(CN2CCC(=O)NCC2C)c(cc1OC)F
• InChI: InChI=1S/C15H21FN2O3/c1-10-8-17-15(19)4-5-18(10)9-11-6-13(20-2)14(21-3)7-12(11)16/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,19)
• InChIKey: JVFHBGPTFIPMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-(2-fluoro-4,5-dimethoxybenzyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.320387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38307726
• LogD (pH = 7.4): 0.97544396
• Log P: 1.1187816
• 摩尔折射率: 77.6962 cm^3
• 极化性: 29.963448 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.71
• LOG S: -2.82
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4