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

• ChemBase编号: 473497
• 分子式: C24H24FNO3S
• 平均质量: 425.5156632
• 单一同位素质量: 425.14609285
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cc(cc2)OC)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cc(OC)ccc1O)c1cccc(c1)F
• InChI: InChI=1S/C24H24FNO3S/c1-28-19-7-9-22(27)17(13-19)15-26-11-10-23(16-4-3-5-18(25)12-16)30-24-14-20(29-2)6-8-21(24)26/h3-9,12-14,23,27H,10-11,15H2,1-2H3
• InChIKey: PPXIOOLRTVKUTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.634089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4220867
• LogD (pH = 7.4): 5.4203715
• Log P: 5.422893
• 摩尔折射率: 120.2594 cm^3
• 极化性: 45.622547 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.98
• LOG S: -6.07
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3