1-{4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 472731
• 分子式: C16H22ClFN2O3
• 平均质量: 344.8088832
• 单一同位素质量: 344.13029847
• SMILES: c1(c(c(ccc1F)OC)Cl)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1c(F)ccc(c1Cl)OC
• InChI: InChI=1S/C16H22ClFN2O3/c1-22-11-15(21)20-7-3-6-19(8-9-20)10-12-13(18)4-5-14(23-2)16(12)17/h4-5H,3,6-11H2,1-2H3
• InChIKey: NVMCJPAHJZERFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 1-(2-chloro-6-fluoro-3-methoxybenzyl)-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8287157
• LogD (pH = 7.4): 1.4458021
• Log P: 1.46357
• 摩尔折射率: 87.7252 cm^3
• 极化性: 33.758305 Å^3
• 极化表面积: 42.01 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: 2.25
• LOG S: -3.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5