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

• ChemBase编号: 674777
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)CO)CC(CN(Cc2cc(c(cc2)C)C)CC1)O
• Canonical SMILES: OCC(=O)N1CCN(CC(C1)O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H24N2O3/c1-12-3-4-14(7-13(12)2)8-17-5-6-18(16(21)11-19)10-15(20)9-17/h3-4,7,15,19-20H,5-6,8-11H2,1-2H3
• InChIKey: BMSPBGKDNGFIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,4-dimethylphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-hydroxyethan-1-one
• IUPAC传统名: 1-{4-[(3,4-dimethylphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-hydroxyethanone
• 别名: 1-(3,4-dimethylbenzyl)-4-glycoloyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.576143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5459099
• LogD (pH = 7.4): 0.1379228
• Log P: 0.5679163
• 摩尔折射率: 82.6691 cm^3
• 极化性: 31.835173 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.93
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3