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

• ChemBase编号: 732985
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(CC(CN(CC1)CC)O)Cc1ccc(OCC(=O)N)cc1
• Canonical SMILES: CCN1CCN(CC(C1)O)Cc1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C16H25N3O3/c1-2-18-7-8-19(11-14(20)10-18)9-13-3-5-15(6-4-13)22-12-16(17)21/h3-6,14,20H,2,7-12H2,1H3,(H2,17,21)
• InChIKey: UATKSVIOIMTXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4549265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2902415
• LogD (pH = 7.4): -1.6568155
• Log P: 0.0016046037
• 摩尔折射率: 85.7319 cm^3
• 极化性: 33.571053 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.71
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 6