2-(3-fluorophenyl)-8-methoxy-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 577938
• 分子式: C23H23FN2OS
• 平均质量: 394.5049232
• 单一同位素质量: 394.15151259
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cc(cc2)OC)Cc1nc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(n1)C)c1cccc(c1)F
• InChI: InChI=1S/C23H23FN2OS/c1-16-5-3-8-19(25-16)15-26-12-11-22(17-6-4-7-18(24)13-17)28-23-14-20(27-2)9-10-21(23)26/h3-10,13-14,22H,11-12,15H2,1-2H3
• InChIKey: BUNNSVRHQTZRIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-8-methoxy-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3-fluorophenyl)-8-methoxy-5-[(6-methylpyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3-fluorophenyl)-8-methoxy-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7936964
• LogD (pH = 7.4): 4.8781066
• Log P: 4.879299
• 摩尔折射率: 113.7277 cm^3
• 极化性: 43.367054 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 5.55
• LOG S: -6.57
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3