2-(4-{[8-methoxy-2-(4-methoxy-3-methylphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 633581
• 分子式: C27H31NO4S
• 平均质量: 465.60434
• 单一同位素质量: 465.19737948
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cc(cc2)OC)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(Sc2c1ccc(c2)OC)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C27H31NO4S/c1-19-16-21(6-11-25(19)31-3)26-12-13-28(24-10-9-23(30-2)17-27(24)33-26)18-20-4-7-22(8-5-20)32-15-14-29/h4-11,16-17,26,29H,12-15,18H2,1-3H3
• InChIKey: HJPZHARQLCMQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[8-methoxy-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-(4-{[8-methoxy-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[8-methoxy-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.245437
• LogD (pH = 7.4): 5.2493544
• Log P: 5.2494044
• 摩尔折射率: 135.8588 cm^3
• 极化性: 52.11496 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.87
• LOG S: -6.65
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6