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

• ChemBase编号: 708360
• 分子式: C24H22F2N2OS
• 平均质量: 424.5060864
• 单一同位素质量: 424.14209077
• SMILES: N1(c2c(SC(c3cc(c(cc3)F)F)CC1)cccc2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(Sc2c1cccc2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C24H22F2N2OS/c1-16(29)27-19-9-6-17(7-10-19)15-28-13-12-23(18-8-11-20(25)21(26)14-18)30-24-5-3-2-4-22(24)28/h2-11,14,23H,12-13,15H2,1H3,(H,27,29)
• InChIKey: YODUMZZQMQPCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[2-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[2-(3,4-difluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[2-(3,4-difluorophenyl)-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: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.421446
• LogD (pH = 7.4): 5.4222035
• Log P: 5.422213
• 摩尔折射率: 120.4315 cm^3
• 极化性: 44.517544 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 5.62
• LOG S: -7.63
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4