2-(2-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 609075
• 分子式: C20H20FN3OS
• 平均质量: 369.4557032
• 单一同位素质量: 369.1311115
• SMILES: N1(c2c(SC(c3c(F)cccc3)CC1)cc(cc2)OC)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ncc[nH]1)c1ccccc1F
• InChI: InChI=1S/C20H20FN3OS/c1-25-14-6-7-17-19(12-14)26-18(15-4-2-3-5-16(15)21)8-11-24(17)13-20-22-9-10-23-20/h2-7,9-10,12,18H,8,11,13H2,1H3,(H,22,23)
• InChIKey: KYFZRBCWCHREJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(2-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-8-methoxy-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): 3.2074332
• LogD (pH = 7.4): 3.8140006
• Log P: 3.8388262
• 摩尔折射率: 104.0971 cm^3
• 极化性: 39.318676 Å^3
• 极化表面积: 41.15 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: 2
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.27
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3