5-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 405204
• 分子式: C24H24FNOS
• 平均质量: 393.5168632
• 单一同位素质量: 393.15626361
• SMILES: N1(c2c(SC(CC1)c1ccc(cc1)OC)cccc2C)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)C1CCN(c2c(S1)cccc2C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H24FNOS/c1-17-4-3-5-23-24(17)26(16-18-6-10-20(25)11-7-18)15-14-22(28-23)19-8-12-21(27-2)13-9-19/h3-13,22H,14-16H2,1-2H3
• InChIKey: LWVHXVLTYICHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(4-fluorobenzyl)-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.3964653
• LogD (pH = 7.4): 6.397537
• Log P: 6.397551
• 摩尔折射率: 116.8565 cm^3
• 极化性: 44.27315 Å^3
• 极化表面积: 12.47 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: 1
• 质子供体: 0
• Log P: 6.94
• LOG S: -7.96
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3