2-(3-{[2-(4-methoxy-3-methylphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 667359
• 分子式: C26H29NO3S
• 平均质量: 435.57836
• 单一同位素质量: 435.18681479
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cccc2)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(Sc2c1cccc2)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C26H29NO3S/c1-19-16-21(10-11-24(19)29-2)25-12-13-27(23-8-3-4-9-26(23)31-25)18-20-6-5-7-22(17-20)30-15-14-28/h3-11,16-17,25,28H,12-15,18H2,1-2H3
• InChIKey: YQJVVMDFOQSFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(4-methoxy-3-methylphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[2-(4-methoxy-3-methylphenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenoxy)ethanol

理论计算性质

Provided by Chembridge

• LOG S: -6.79
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 5.85

JChem

• 摩尔折射率: 129.3956 cm^3
• 极化性: 49.607857 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.406387
• LogD (pH = 7.4): 5.4070673
• Log P: 5.407076