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

• ChemBase编号: 722397
• 分子式: C24H25NO3S
• 平均质量: 407.5252
• 单一同位素质量: 407.15551467
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)OC)Cc1c(O)cccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccccc1O)c1ccccc1OC
• InChI: InChI=1S/C24H25NO3S/c1-27-18-11-12-20-24(15-18)29-23(19-8-4-6-10-22(19)28-2)13-14-25(20)16-17-7-3-5-9-21(17)26/h3-12,15,23,26H,13-14,16H2,1-2H3
• InChIKey: YGHJIBCWPWWWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[8-methoxy-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol
• IUPAC传统名: 2-{[8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenol
• 别名: 2-{[8-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.228212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2788877
• LogD (pH = 7.4): 5.273812
• Log P: 5.280191
• 摩尔折射率: 120.043 cm^3
• 极化性: 45.981804 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: 5.66
• LOG S: -5.97
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3