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

• ChemBase编号: 571312
• 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(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccc(cc1OC)OC)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H26F3NO3S/c1-31-20-8-7-18(23(14-20)33-3)16-30-12-11-24(17-5-4-6-19(13-17)26(27,28)29)34-25-15-21(32-2)9-10-22(25)30/h4-10,13-15,24H,11-12,16H2,1-3H3
• InChIKey: QSNFRIOYFVXBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(2,4-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): 6.3029537
• LogD (pH = 7.4): 6.303921
• Log P: 6.3039336
• 摩尔折射率: 130.499 cm^3
• 极化性: 48.84812 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: 7.3
• LOG S: -7.65
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3