2-{[2-(2-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-3-methoxyphenol

• ChemBase编号: 552143
• 分子式: C24H24FNO3S
• 平均质量: 425.5156632
• 单一同位素质量: 425.14609285
• SMILES: N1(Cc2c(O)cccc2OC)c2c(SC(c3c(F)cccc3)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1c(O)cccc1OC)c1ccccc1F
• InChI: InChI=1S/C24H24FNO3S/c1-28-16-10-11-20-24(14-16)30-23(17-6-3-4-7-19(17)25)12-13-26(20)15-18-21(27)8-5-9-22(18)29-2/h3-11,14,23,27H,12-13,15H2,1-2H3
• InChIKey: LEHWNFKVQPHHPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 5.422893
• 摩尔折射率: 120.2594 cm^3
• 极化性: 45.62359 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 9.192062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4224787
• LogD (pH = 7.4): 5.41598

Provided by Chembridge

• Log P: 5.98
• LOG S: -5.94
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1