1-{6-hydroxy-4-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 505151
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: COc1c(CN2CCN(CC(C2)O)C(=O)C)cc(cc1C)C
• InChI: InChI=1S/C17H26N2O3/c1-12-7-13(2)17(22-4)15(8-12)9-18-5-6-19(14(3)20)11-16(21)10-18/h7-8,16,21H,5-6,9-11H2,1-4H3
• InChIKey: ORWSPTKUQRWROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-(2-methoxy-3,5-dimethylbenzyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66801864
• LogD (pH = 7.4): 0.92617464
• Log P: 1.227493
• 摩尔折射率: 87.4301 cm^3
• 极化性: 33.730812 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.41
• LOG S: -2.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3