N-(4-{[2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide

• ChemBase编号: 760140
• 分子式: C25H24F2N2O2S
• 平均质量: 454.5320664
• 单一同位素质量: 454.15265546
• SMILES: N1(c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccc(cc1)NC(=O)C)c1ccc(cc1F)F
• InChI: InChI=1S/C25H24F2N2O2S/c1-16(30)28-19-6-3-17(4-7-19)15-29-12-11-24(21-9-5-18(26)13-22(21)27)32-25-14-20(31-2)8-10-23(25)29/h3-10,13-14,24H,11-12,15H2,1-2H3,(H,28,30)
• InChIKey: GXXKCZXUCAZNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2615404
• LogD (pH = 7.4): 5.264504
• Log P: 5.264542
• 摩尔折射率: 126.8947 cm^3
• 极化性: 47.05075 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.71
• LOG S: -7.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4