8-methoxy-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 641627
• 分子式: C26H23F3N4OS
• 平均质量: 496.5472296
• 单一同位素质量: 496.15446704
• SMILES: n1(c(CN2c3c(SC(c4cc(C(F)(F)F)ccc4)CC2)cc(cc3)OC)ccc1)c1ncccn1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccn1c1ncccn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H23F3N4OS/c1-34-21-8-9-22-24(16-21)35-23(18-5-2-6-19(15-18)26(27,28)29)10-14-32(22)17-20-7-3-13-33(20)25-30-11-4-12-31-25/h2-9,11-13,15-16,23H,10,14,17H2,1H3
• InChIKey: QSFSYIBLZCIMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 8-methoxy-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 8-methoxy-5-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-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): 6.2553806
• LogD (pH = 7.4): 6.256063
• Log P: 6.2560716
• 摩尔折射率: 143.8128 cm^3
• 极化性: 49.338207 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 6.06
• LOG S: -7.88
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4