5-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 697027
• 分子式: C21H20F3N3S
• 平均质量: 403.4638096
• 单一同位素质量: 403.13300332
• SMILES: N1(c2c(SC(c3c(C(F)(F)F)cccc3)CC1)cccc2)Cc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC(Sc2c1cccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3N3S/c1-14-12-25-20(26-14)13-27-11-10-18(28-19-9-5-4-8-17(19)27)15-6-2-3-7-16(15)21(22,23)24/h2-9,12,18H,10-11,13H2,1H3,(H,25,26)
• InChIKey: KFKLRXJXEXHSFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-[(4-methyl-1H-imidazol-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• Acid pKa: 14.001539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2332344
• LogD (pH = 7.4): 4.843717
• Log P: 4.863014
• 摩尔折射率: 107.9827 cm^3
• 极化性: 39.870213 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 5.36
• LOG S: -6.86
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3