1-{4-[(3-chloro-4-propoxyphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 328852
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)C)CC(CN(Cc2cc(c(cc2)OCCC)Cl)CC1)O
• Canonical SMILES: CCCOc1ccc(cc1Cl)CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C17H25ClN2O3/c1-3-8-23-17-5-4-14(9-16(17)18)10-19-6-7-20(13(2)21)12-15(22)11-19/h4-5,9,15,22H,3,6-8,10-12H2,1-2H3
• InChIKey: BKTPWTNZMFIKAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61863106
• LogD (pH = 7.4): 1.6293335
• Log P: 1.6840253
• 摩尔折射率: 91.4251 cm^3
• 极化性: 35.787846 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.09
• LOG S: -3.47
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5