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

• ChemBase编号: 541333
• 分子式: C26H29NO4S
• 平均质量: 451.57776
• 单一同位素质量: 451.18172941
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)OC)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(Sc2c1ccc(c2)OC)c1ccccc1OC
• InChI: InChI=1S/C26H29NO4S/c1-29-20-10-11-23-26(17-20)32-25(22-8-3-4-9-24(22)30-2)12-13-27(23)18-19-6-5-7-21(16-19)31-15-14-28/h3-11,16-17,25,28H,12-15,18H2,1-2H3
• InChIKey: JBFKARYVDHMFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[8-methoxy-2-(2-methoxyphenyl)-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): 4.7333536
• LogD (pH = 7.4): 4.73595
• Log P: 4.7359834
• 摩尔折射率: 130.8176 cm^3
• 极化性: 50.3491 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.37
• LOG S: -5.99
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6