2-(2,4-dimethoxyphenyl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 427766
• 分子式: C28H27N3O4S
• 平均质量: 501.59668
• 单一同位素质量: 501.17222736
• SMILES: N1(C(=O)CC(Sc2c1ccc(c2)OC)c1c(cc(cc1)OC)OC)Cc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CC(=O)N2Cc1c[nH]nc1c1ccccc1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C28H27N3O4S/c1-33-20-9-11-22(24(13-20)35-3)25-15-27(32)31(23-12-10-21(34-2)14-26(23)36-25)17-19-16-29-30-28(19)18-7-5-4-6-8-18/h4-14,16,25H,15,17H2,1-3H3,(H,29,30)
• InChIKey: AIWWWSMVBQFXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
• 别名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.466725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8068714
• LogD (pH = 7.4): 4.806983
• Log P: 4.8069844
• 摩尔折射率: 141.7711 cm^3
• 极化性: 55.704224 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.62
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4