2-hydroxy-2-(4-methoxyphenyl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 626283
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCCN(CC1)c1ccccc1C)O
• InChI: InChI=1S/C21H26N2O3/c1-16-6-3-4-7-19(16)22-12-5-13-23(15-14-22)21(25)20(24)17-8-10-18(26-2)11-9-17/h3-4,6-11,20,24H,5,12-15H2,1-2H3
• InChIKey: YWQFYBTVBAUPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-2-(4-methoxyphenyl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(4-methoxyphenyl)-2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.457911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.563299
• LogD (pH = 7.4): 2.688339
• Log P: 2.6901948
• 摩尔折射率: 103.2378 cm^3
• 极化性: 39.32729 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4