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

• ChemBase编号: 635693
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)C)Cc1ncc[nH]1
• Canonical SMILES: COc1ccccc1C1CCN(c2c(S1)cc(C)cc2)Cc1ncc[nH]1
• InChI: InChI=1S/C21H23N3OS/c1-15-7-8-17-20(13-15)26-19(16-5-3-4-6-18(16)25-2)9-12-24(17)14-21-22-10-11-23-21/h3-8,10-11,13,19H,9,12,14H2,1-2H3,(H,22,23)
• InChIKey: QAFYVXAHALZFRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.609364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5781531
• LogD (pH = 7.4): 4.18472
• Log P: 4.2095456
• 摩尔折射率: 108.9219 cm^3
• 极化性: 41.440426 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: 4.63
• LOG S: -5.95
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3