1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 574912
• 分子式: C14H18ClFN2O2
• 平均质量: 300.7563232
• 单一同位素质量: 300.10408373
• SMILES: N1(Cc2cc(c(c(c2)F)OC)Cl)CCC(=O)NCC1C
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C14H18ClFN2O2/c1-9-7-17-13(19)3-4-18(9)8-10-5-11(15)14(20-2)12(16)6-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,19)
• InChIKey: MTJWPVVBJZRJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-(3-chloro-5-fluoro-4-methoxybenzyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.675387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66119355
• LogD (pH = 7.4): 1.8023664
• Log P: 1.8804975
• 摩尔折射率: 76.0378 cm^3
• 极化性: 29.362251 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3