2-(2-fluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 550273
• 分子式: C21H22FN3OS
• 平均质量: 383.4822832
• 单一同位素质量: 383.14676156
• SMILES: N1(c2c(SC(c3c(F)cccc3)CC1)cc(cc2)OC)Cc1nc([nH]c1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1c[nH]c(n1)C)c1ccccc1F
• InChI: InChI=1S/C21H22FN3OS/c1-14-23-12-15(24-14)13-25-10-9-20(17-5-3-4-6-18(17)22)27-21-11-16(26-2)7-8-19(21)25/h3-8,11-12,20H,9-10,13H2,1-2H3,(H,23,24)
• InChIKey: PRRQYLOIEKNIGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.437581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8398526
• LogD (pH = 7.4): 3.873835
• Log P: 3.9701962
• 摩尔折射率: 108.6886 cm^3
• 极化性: 41.08086 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: 4.65
• LOG S: -5.86
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3