2-(2-methoxyphenyl)-8-methyl-5-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 319963
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)C)Cc1nc(c[nH]1)C
• Canonical SMILES: COc1ccccc1C1CCN(c2c(S1)cc(C)cc2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C22H25N3OS/c1-15-8-9-18-21(12-15)27-20(17-6-4-5-7-19(17)26-3)10-11-25(18)14-22-23-13-16(2)24-22/h4-9,12-13,20H,10-11,14H2,1-3H3,(H,23,24)
• InChIKey: CDBDEUCFRRAAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-8-methyl-5-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2-methoxyphenyl)-8-methyl-5-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(2-methoxyphenyl)-8-methyl-5-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• Acid pKa: 14.001539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7111356
• LogD (pH = 7.4): 4.3216186
• Log P: 4.3409157
• 摩尔折射率: 113.5134 cm^3
• 极化性: 43.207302 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.9
• LOG S: -6.54
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3