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

• ChemBase编号: 772832
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)C)CC(CN(Cc2cc(c3cc(OC)ccc3)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-16(24)23-10-9-22(14-20(25)15-23)13-17-5-3-6-18(11-17)19-7-4-8-21(12-19)26-2/h3-8,11-12,20,25H,9-10,13-15H2,1-2H3
• InChIKey: QWUYNAKUJOGGSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5045834
• LogD (pH = 7.4): 1.2421938
• Log P: 1.8478756
• 摩尔折射率: 102.4839 cm^3
• 极化性: 41.16311 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4