1-(6-hydroxy-4-{[3-(4-methoxyphenoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 707790
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)C)CC(CN(Cc2cc(Oc3ccc(cc3)OC)ccc2)CC1)O
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C21H26N2O4/c1-16(24)23-11-10-22(14-18(25)15-23)13-17-4-3-5-21(12-17)27-20-8-6-19(26-2)7-9-20/h3-9,12,18,25H,10-11,13-15H2,1-2H3
• InChIKey: JHMVKDFEBANGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[3-(4-methoxyphenoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[3-(4-methoxyphenoxy)phenyl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-[3-(4-methoxyphenoxy)benzyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.069716886
• LogD (pH = 7.4): 1.4595764
• Log P: 1.7009375
• 摩尔折射率: 103.5885 cm^3
• 极化性: 40.526382 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.59
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5