2-(3,4-difluorophenyl)-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 571208
• 分子式: C23H20F2N4OS2
• 平均质量: 470.5579064
• 单一同位素质量: 470.10465972
• SMILES: c1(n(cnn1)C)Sc1oc(CN2c3c(SC(c4cc(c(cc4)F)F)CC2)cccc3)cc1
• Canonical SMILES: Fc1cc(ccc1F)C1CCN(c2c(S1)cccc2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C23H20F2N4OS2/c1-28-14-26-27-23(28)32-22-9-7-16(30-22)13-29-11-10-20(15-6-8-17(24)18(25)12-15)31-21-5-3-2-4-19(21)29/h2-9,12,14,20H,10-11,13H2,1H3
• InChIKey: KLPLQBLQENAKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3,4-difluorophenyl)-5-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3,4-difluorophenyl)-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.351726
• LogD (pH = 7.4): 5.3517933
• Log P: 5.3517942
• 摩尔折射率: 127.4378 cm^3
• 极化性: 46.918343 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -8.31
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5