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

• ChemBase编号: 460902
• 分子式: C20H18F3N3S
• 平均质量: 389.4372296
• 单一同位素质量: 389.11735325
• SMILES: N1(c2c(SC(c3cc(C(F)(F)F)ccc3)CC1)cccc2)Cc1ncc[nH]1
• Canonical SMILES: FC(c1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1[nH]ccn1)(F)F
• InChI: InChI=1S/C20H18F3N3S/c21-20(22,23)15-5-3-4-14(12-15)17-8-11-26(13-19-24-9-10-25-19)16-6-1-2-7-18(16)27-17/h1-7,9-10,12,17H,8,11,13H2,(H,24,25)
• InChIKey: VVLFSWKKYPBYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(1H-imidazol-2-ylmethyl)-2-[3-(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: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1002517
• LogD (pH = 7.4): 4.706818
• Log P: 4.7316437
• 摩尔折射率: 103.3912 cm^3
• 极化性: 38.112633 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: 5.09
• LOG S: -6.93
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3