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

• ChemBase编号: 479917
• 分子式: C22H21FN2S
• 平均质量: 364.4789432
• 单一同位素质量: 364.1409479
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cccc2)Cc1nc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1cccc(n1)C
• InChI: InChI=1S/C22H21FN2S/c1-16-6-4-9-19(24-16)15-25-13-12-21(17-7-5-8-18(23)14-17)26-22-11-3-2-10-20(22)25/h2-11,14,21H,12-13,15H2,1H3
• InChIKey: NDVUKIWJXRKOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3-fluorophenyl)-5-[(6-methylpyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3-fluorophenyl)-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9513993
• LogD (pH = 7.4): 5.0357785
• Log P: 5.0369706
• 摩尔折射率: 107.2645 cm^3
• 极化性: 40.85713 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 5.53
• LOG S: -6.79
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3