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

• ChemBase编号: 336118
• 分子式: C21H20FNO2S
• 平均质量: 369.4524032
• 单一同位素质量: 369.11987811
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cccc2)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCC(Sc2c1cccc2)c1cccc(c1)F
• InChI: InChI=1S/C21H20FNO2S/c22-16-5-3-4-15(12-16)20-10-11-23(13-17-8-9-18(14-24)25-17)19-6-1-2-7-21(19)26-20/h1-9,12,20,24H,10-11,13-14H2
• InChIKey: YHGPEIRWQSYLBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.725819
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.254698
• LogD (pH = 7.4): 4.2546988
• Log P: 4.2546988
• 摩尔折射率: 104.4364 cm^3
• 极化性: 39.305824 Å^3
• 极化表面积: 36.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.13
• 极化表面积: 36.61 Å^2