2-(2-methoxyphenyl)-8-methyl-5-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 656175
• 分子式: C23H24N2OS
• 平均质量: 376.51446
• 单一同位素质量: 376.1609344
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)C)Cc1ccncc1
• Canonical SMILES: COc1ccccc1C1CCN(c2c(S1)cc(C)cc2)Cc1ccncc1
• InChI: InChI=1S/C23H24N2OS/c1-17-7-8-20-23(15-17)27-22(19-5-3-4-6-21(19)26-2)11-14-25(20)16-18-9-12-24-13-10-18/h3-10,12-13,15,22H,11,14,16H2,1-2H3
• InChIKey: SDELTPTTWKOBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-8-methyl-5-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2-methoxyphenyl)-8-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(2-methoxyphenyl)-8-methyl-5-(4-pyridinylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.926737
• LogD (pH = 7.4): 5.035546
• Log P: 5.0371766
• 摩尔折射率: 114.4832 cm^3
• 极化性: 43.74859 Å^3
• 极化表面积: 25.36 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: 5.3
• LOG S: -6.16
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3