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

• ChemBase编号: 365121
• 分子式: C23H22FNO2S
• 平均质量: 395.4896832
• 单一同位素质量: 395.13552817
• SMILES: N1(c2c(SC(c3c(F)cccc3)CC1)cc(cc2)OC)Cc1cc(O)ccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(c1)O)c1ccccc1F
• InChI: InChI=1S/C23H22FNO2S/c1-27-18-9-10-21-23(14-18)28-22(19-7-2-3-8-20(19)24)11-12-25(21)15-16-5-4-6-17(26)13-16/h2-10,13-14,22,26H,11-12,15H2,1H3
• InChIKey: JIDSIEKFYUUATD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.414957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.5780396
• LogD (pH = 7.4): 5.576382
• Log P: 5.5805645
• 摩尔折射率: 113.7962 cm^3
• 极化性: 43.10328 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 5.88
• LOG S: -5.98
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3