4-{[2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 471396
• 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)cccc2)Cc1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(CN2CCC(Sc3c2cccc3)c2cccc(c2)F)cc(c1O)OC
• InChI: InChI=1S/C24H24FNO3S/c1-28-20-12-16(13-21(29-2)24(20)27)15-26-11-10-22(17-6-5-7-18(25)14-17)30-23-9-4-3-8-19(23)26/h3-9,12-14,22,27H,10-11,15H2,1-2H3
• InChIKey: WNUXVIJVRVQAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[2-(3-fluorophenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.3218155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.422524
• LogD (pH = 7.4): 5.417758
• Log P: 5.422893
• 摩尔折射率: 120.2594 cm^3
• 极化性: 45.626415 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: 5.48
• LOG S: -6.51
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3