N-(4-{[2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide

• ChemBase编号: 736805
• 分子式: C24H23FN2OS
• 平均质量: 406.5156232
• 单一同位素质量: 406.15151259
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cccc2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(Sc2c1cccc2)c1cccc(c1)F
• InChI: InChI=1S/C24H23FN2OS/c1-17(28)26-21-11-9-18(10-12-21)16-27-14-13-23(19-5-4-6-20(25)15-19)29-24-8-3-2-7-22(24)27/h2-12,15,23H,13-14,16H2,1H3,(H,26,28)
• InChIKey: VSFQXAOMBISRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[2-(3-fluorophenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.278759
• LogD (pH = 7.4): 5.279502
• Log P: 5.2795115
• 摩尔折射率: 120.2151 cm^3
• 极化性: 44.863045 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 5.54
• LOG S: -7.3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4