2-(2,5-dimethylphenyl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 757104
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C17H26N2O3/c1-13-3-4-14(2)15(9-13)10-17(22)19-6-5-18(7-8-20)11-16(21)12-19/h3-4,9,16,20-21H,5-8,10-12H2,1-2H3
• InChIKey: LRGGCODMYJQVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(2,5-dimethylphenyl)acetyl]-4-(2-hydroxyethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.463651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1755984
• LogD (pH = 7.4): 0.45715183
• Log P: 0.804929
• 摩尔折射率: 87.3685 cm^3
• 极化性: 33.67545 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.63
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4