2-(2-methoxyphenyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 785448
• 分子式: C26H23N3O2S
• 平均质量: 441.54472
• 单一同位素质量: 441.15109799
• SMILES: N1(C(=O)CC(Sc2c1cccc2)c1c(OC)cccc1)Cc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: COc1ccccc1C1Sc2ccccc2N(C(=O)C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H23N3O2S/c1-31-22-13-7-5-11-20(22)24-15-25(30)29(21-12-6-8-14-23(21)32-24)17-19-16-27-28-26(19)18-9-3-2-4-10-18/h2-14,16,24H,15,17H2,1H3,(H,27,28)
• InChIKey: QXAKHUNRYSHTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 2-(2-methoxyphenyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
• 别名: 2-(2-methoxyphenyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 5.1223254
• Log P: 5.122327
• 摩尔折射率: 128.8447 cm^3
• 极化性: 50.701385 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 14.466725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.122214

Provided by Chembridge

• Log P: 4.84
• LOG S: -5.87
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1