6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-2-one

• ChemBase编号: 339426
• 分子式: C23H27FN2O5S
• 平均质量: 462.5342832
• 单一同位素质量: 462.16247119
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(=O)N(CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C23H27FN2O5S/c1-15(2)9-25-10-17(31-13-16-5-3-4-6-18(16)24)11-26(12-20(25)27)23(28)22-21-19(14-32-22)29-7-8-30-21/h3-6,14-15,17H,7-13H2,1-2H3
• InChIKey: YHJXUVVRJAOLEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepan-2-one
• 别名: 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-6-[(2-fluorobenzyl)oxy]-1-isobutyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.432272
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7683897
• LogD (pH = 7.4): 2.7683897
• Log P: 2.7683897
• 摩尔折射率: 117.7952 cm^3
• 极化性: 45.096855 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.9
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5