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

• ChemBase编号: 699765
• 分子式: C23H25NO3S
• 平均质量: 395.5145
• 单一同位素质量: 395.15551467
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cccc2)Cc1oc(cc1)CO
• Canonical SMILES: COc1ccc(cc1C)C1CCN(c2c(S1)cccc2)Cc1ccc(o1)CO
• InChI: InChI=1S/C23H25NO3S/c1-16-13-17(7-10-21(16)26-2)22-11-12-24(14-18-8-9-19(15-25)27-18)20-5-3-4-6-23(20)28-22/h3-10,13,22,25H,11-12,14-15H2,1-2H3
• InChIKey: LOWBCNOVWAAZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[2-(4-methoxy-3-methylphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[2-(4-methoxy-3-methylphenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.467746
• LogD (pH = 7.4): 4.4677467
• Log P: 4.467747
• 摩尔折射率: 115.7244 cm^3
• 极化性: 43.937023 Å^3
• 极化表面积: 45.84 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: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.35
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 4