2-(3-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 632412
• 分子式: C19H18FN3S
• 平均质量: 339.4297232
• 单一同位素质量: 339.12054681
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cccc2)Cc1ncc[nH]1
• Canonical SMILES: Fc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H18FN3S/c20-15-5-3-4-14(12-15)17-8-11-23(13-19-21-9-10-22-19)16-6-1-2-7-18(16)24-17/h1-7,9-10,12,17H,8,11,13H2,(H,21,22)
• InChIKey: IJBVUHKVGPLGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 极化性: 36.79732 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.609364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3651052
• LogD (pH = 7.4): 3.9716718
• Log P: 3.9964974
• 摩尔折射率: 97.6339 cm^3

Provided by Chembridge

• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 1
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.8