[5-({2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 818347
• 分子式: C22H20F3NO2S
• 平均质量: 419.4599096
• 单一同位素质量: 419.11668455
• SMILES: N1(c2c(SC(c3cc(C(F)(F)F)ccc3)CC1)cccc2)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCC(Sc2c1cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H20F3NO2S/c23-22(24,25)16-5-3-4-15(12-16)20-10-11-26(13-17-8-9-18(14-27)28-17)19-6-1-2-7-21(19)29-20/h1-9,12,20,27H,10-11,13-14H2
• InChIKey: BMUYKYOOMLAEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepin-5-yl}methyl)furan-2-yl]methanol
• 别名: (5-{[2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.725819
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9898443
• LogD (pH = 7.4): 4.9898453
• Log P: 4.9898453
• 摩尔折射率: 110.1937 cm^3
• 极化性: 40.64781 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.4
• LOG S: -7.26
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 4