2-{2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-4-chlorophenoxy}acetamide

• ChemBase编号: 674252
• 分子式: C16H22ClN3O4
• 平均质量: 355.81658
• 单一同位素质量: 355.12988388
• SMILES: N1(C(=O)C)CC(CN(Cc2c(OCC(=O)N)ccc(c2)Cl)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cc(Cl)ccc1OCC(=O)N
• InChI: InChI=1S/C16H22ClN3O4/c1-11(21)20-5-4-19(8-14(22)9-20)7-12-6-13(17)2-3-15(12)24-10-16(18)23/h2-3,6,14,22H,4-5,7-10H2,1H3,(H2,18,23)
• InChIKey: RJBLSFOYQJKSRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-4-chlorophenoxy}acetamide
• IUPAC传统名: 2-{2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-4-chlorophenoxy}acetamide
• 别名: 2-{2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-4-chlorophenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.29085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4409599
• LogD (pH = 7.4): -0.56230277
• Log P: -0.52426434
• 摩尔折射率: 90.0593 cm^3
• 极化性: 35.195965 Å^3
• 极化表面积: 96.1 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.93
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5