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

• ChemBase编号: 372290
• 分子式: C24H24FNO3S
• 平均质量: 425.5156632
• 单一同位素质量: 425.14609285
• SMILES: N1(c2c(SC(c3c(F)cccc3)CC1)cc(cc2)OC)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cc(OC)ccc1O)c1ccccc1F
• InChI: InChI=1S/C24H24FNO3S/c1-28-17-8-10-22(27)16(13-17)15-26-12-11-23(19-5-3-4-6-20(19)25)30-24-14-18(29-2)7-9-21(24)26/h3-10,13-14,23,27H,11-12,15H2,1-2H3
• InChIKey: DDYQRKBERCVVGU-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}-4-methoxyphenol
• IUPAC传统名: 2-{[2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}-4-methoxyphenol
• 别名: 2-{[2-(2-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): 5.4221954
• LogD (pH = 7.4): 5.420373
• Log P: 5.422893
• 摩尔折射率: 120.2594 cm^3
• 极化性: 45.622433 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: -5.66
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3