1-cyclohexyl-6-(pyridin-4-ylmethoxy)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-2-one

• ChemBase编号: 515595
• 分子式: C24H29N3O5S
• 平均质量: 471.56916
• 单一同位素质量: 471.18279204
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(=O)N(CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccncc1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C24H29N3O5S/c28-21-14-26(24(29)23-22-20(16-33-23)30-10-11-31-22)12-19(32-15-17-6-8-25-9-7-17)13-27(21)18-4-2-1-3-5-18/h6-9,16,18-19H,1-5,10-15H2
• InChIKey: CYZNIRHOSUVHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-(pyridin-4-ylmethoxy)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-(pyridin-4-ylmethoxy)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.24

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.40096
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8585552
• LogD (pH = 7.4): 1.9614518
• Log P: 1.9629828
• 摩尔折射率: 122.6919 cm^3
• 极化性: 47.444252 Å^3
• 极化表面积: 81.2 Å^2