4-(cyclohex-3-ene-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 672333
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)C2CC=CCC2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)C1CCC=CC1
• InChI: InChI=1S/C26H31N3O4/c1-32-23-11-9-20(10-12-23)15-28-16-24(33-19-21-6-5-13-27-14-21)17-29(18-25(28)30)26(31)22-7-3-2-4-8-22/h2-3,5-6,9-14,22,24H,4,7-8,15-19H2,1H3
• InChIKey: XRZIKHZTBZOZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-ene-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(cyclohex-3-ene-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(3-cyclohexen-1-ylcarbonyl)-1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400967
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1417582
• LogD (pH = 7.4): 2.201081
• Log P: 2.2019064
• 摩尔折射率: 126.5545 cm^3
• 极化性: 48.728977 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.82
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6