1-cyclohexyl-4-(2,4-dimethoxybenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 374296
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)CC(=O)N(CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C26H33N3O5/c1-32-21-8-9-23(24(14-21)33-2)26(31)28-15-22(34-18-19-10-12-27-13-11-19)16-29(25(30)17-28)20-6-4-3-5-7-20/h8-14,20,22H,3-7,15-18H2,1-2H3
• InChIKey: MCAYVTHKIICEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(2,4-dimethoxybenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(2,4-dimethoxybenzoyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(2,4-dimethoxybenzoyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.40203
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1171987
• LogD (pH = 7.4): 2.2200954
• Log P: 2.2216263
• 摩尔折射率: 127.771 cm^3
• 极化性: 49.452724 Å^3
• 极化表面积: 81.2 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: 6
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.04
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 5