1-{4-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 652199
• 分子式: C15H20Cl2N2O3
• 平均质量: 347.2369
• 单一同位素质量: 346.08509787
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: COc1c(CN2CCN(CC(C2)O)C(=O)C)cc(cc1Cl)Cl
• InChI: InChI=1S/C15H20Cl2N2O3/c1-10(20)19-4-3-18(8-13(21)9-19)7-11-5-12(16)6-14(17)15(11)22-2/h5-6,13,21H,3-4,7-9H2,1-2H3
• InChIKey: ANDPJXMVKJZSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3,5-dichloro-2-methoxyphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-(3,5-dichloro-2-methoxybenzyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.49667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9860971
• LogD (pH = 7.4): 1.3998259
• Log P: 1.4087397
• 摩尔折射率: 86.9573 cm^3
• 极化性: 34.033524 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3