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

• ChemBase编号: 463155
• 分子式: C21H22FN3OS
• 平均质量: 383.4822832
• 单一同位素质量: 383.14676156
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cc(cc2)OC)Cc1nc(c[nH]1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1[nH]cc(n1)C)c1cccc(c1)F
• InChI: InChI=1S/C21H22FN3OS/c1-14-12-23-21(24-14)13-25-9-8-19(15-4-3-5-16(22)10-15)27-20-11-17(26-2)6-7-18(20)25/h3-7,10-12,19H,8-9,13H2,1-2H3,(H,23,24)
• InChIKey: JGYWJSVVBITZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-8-methoxy-5-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3-fluorophenyl)-8-methoxy-5-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3-fluorophenyl)-8-methoxy-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): 3.3404155
• LogD (pH = 7.4): 3.9508994
• Log P: 3.9701962
• 摩尔折射率: 108.6886 cm^3
• 极化性: 41.08312 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: 4.65
• LOG S: -6.27
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3