5-(1H-imidazol-2-ylmethyl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 696767
• 分子式: C21H20F3N3OS
• 平均质量: 419.4632096
• 单一同位素质量: 419.12791794
• SMILES: N1(c2c(SC(c3c(C(F)(F)F)cccc3)CC1)cc(cc2)OC)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ncc[nH]1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3N3OS/c1-28-14-6-7-17-19(12-14)29-18(8-11-27(17)13-20-25-9-10-26-20)15-4-2-3-5-16(15)21(22,23)24/h2-7,9-10,12,18H,8,11,13H2,1H3,(H,25,26)
• InChIKey: FWLUSUZJWSRMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-2-ylmethyl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-(1H-imidazol-2-ylmethyl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(1H-imidazol-2-ylmethyl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• Acid pKa: 12.609364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9425797
• LogD (pH = 7.4): 4.549147
• Log P: 4.5739727
• 摩尔折射率: 109.8544 cm^3
• 极化性: 40.660263 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.12
• LOG S: -6.16
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3