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

• ChemBase编号: 636287
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(c(sc2c1cccc2)C)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C17H22N2O2S/c1-12-16(15-5-3-4-6-17(15)22-12)11-18-7-8-19(13(2)20)10-14(21)9-18/h3-6,14,21H,7-11H2,1-2H3
• InChIKey: DASBJADGIMKCAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85639924
• LogD (pH = 7.4): 0.9140725
• Log P: 1.8802072
• 摩尔折射率: 89.2809 cm^3
• 极化性: 35.604904 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: 3.19
• LOG S: -4.25
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2