5-fluoro-2-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 849970
• 分子式: C18H16FN3O3S
• 平均质量: 373.4013432
• 单一同位素质量: 373.08964061
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c2c(cs1)OCCO2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H16FN3O3S/c19-10-3-4-11-12(8-10)21-17(20-11)13-2-1-5-22(13)18(23)16-15-14(9-26-16)24-6-7-25-15/h3-4,8-9,13H,1-2,5-7H2,(H,20,21)
• InChIKey: ZGDCITLUSPUGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• 别名: 2-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2-pyrrolidinyl]-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4324417
• LogD (pH = 7.4): 2.5399961
• Log P: 2.5416055
• 摩尔折射率: 93.1299 cm^3
• 极化性: 36.40403 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.42
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2