2-(2,4-difluorophenyl)-5-(furan-3-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 408576
• 分子式: C21H19F2NO2S
• 平均质量: 387.4428664
• 单一同位素质量: 387.11045629
• SMILES: N1(c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC)Cc1cocc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccoc1)c1ccc(cc1F)F
• InChI: InChI=1S/C21H19F2NO2S/c1-25-16-3-5-19-21(11-16)27-20(17-4-2-15(22)10-18(17)23)6-8-24(19)12-14-7-9-26-13-14/h2-5,7,9-11,13,20H,6,8,12H2,1H3
• InChIKey: PEPOSADUQMOBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-5-(furan-3-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2,4-difluorophenyl)-5-(furan-3-ylmethyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(2,4-difluorophenyl)-5-(3-furylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.166818
• LogD (pH = 7.4): 5.1670737
• Log P: 5.167077
• 摩尔折射率: 104.5451 cm^3
• 极化性: 39.05601 Å^3
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.87
• LOG S: -5.47
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 3