1-{4-[(2,3-dichloro-6-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 566818
• 分子式: C14H17Cl2FN2O2
• 平均质量: 335.2013832
• 单一同位素质量: 334.06511137
• SMILES: c1(c(c(ccc1F)Cl)Cl)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1c(F)ccc(c1Cl)Cl
• InChI: InChI=1S/C14H17Cl2FN2O2/c1-9(20)19-5-4-18(6-10(21)7-19)8-11-13(17)3-2-12(15)14(11)16/h2-3,10,21H,4-8H2,1H3
• InChIKey: CBHCGIYPQMWJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2,3-dichloro-6-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2,3-dichloro-6-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-(2,3-dichloro-6-fluorobenzyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4743637
• LogD (pH = 7.4): 1.7052099
• Log P: 1.7091129
• 摩尔折射率: 80.7105 cm^3
• 极化性: 31.25816 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2