1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 367723
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-26-20-9-5-8-18(12-20)13-21(25)23-11-10-22(15-19(24)16-23)14-17-6-3-2-4-7-17/h2-9,12,19,24H,10-11,13-16H2,1H3
• InChIKey: QKMSDKQXMYOOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
• 别名: 1-benzyl-4-[(3-methoxyphenyl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16268462
• LogD (pH = 7.4): 1.5474093
• Log P: 2.03499
• 摩尔折射率: 102.0696 cm^3
• 极化性: 39.794216 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5