5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 849266
• 分子式: C26H26F3NO3S
• 平均质量: 489.5497496
• 单一同位素质量: 489.15854936
• SMILES: N1(c2c(SC(c3cc(C(F)(F)F)ccc3)CC1)cc(cc2)OC)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(c1OC)OC)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H26F3NO3S/c1-31-20-10-11-21-24(15-20)34-23(17-6-4-8-19(14-17)26(27,28)29)12-13-30(21)16-18-7-5-9-22(32-2)25(18)33-3/h4-11,14-15,23H,12-13,16H2,1-3H3
• InChIKey: KANMJBUBUWXGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(2,3-dimethoxybenzyl)-8-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.3030953
• LogD (pH = 7.4): 6.303923
• Log P: 6.3039336
• 摩尔折射率: 130.499 cm^3
• 极化性: 48.849606 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 6.95
• LOG S: -8.73
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3