2-(3-fluorophenyl)-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: 679053
• 分子式: C23H21FN4OS2
• 平均质量: 452.5674432
• 单一同位素质量: 452.11408153
• SMILES: c1(n(cnn1)C)Sc1oc(CN2c3c(SC(c4cc(F)ccc4)CC2)cccc3)cc1
• Canonical SMILES: Fc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C23H21FN4OS2/c1-27-15-25-26-23(27)31-22-10-9-18(29-22)14-28-12-11-20(16-5-4-6-17(24)13-16)30-21-8-3-2-7-19(21)28/h2-10,13,15,20H,11-12,14H2,1H3
• InChIKey: AEIANCWLQWYOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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): 5.209024
• LogD (pH = 7.4): 5.2090917
• Log P: 5.2090926
• 摩尔折射率: 127.2214 cm^3
• 极化性: 47.221146 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: 4.65
• LOG S: -7.98
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5