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

• ChemBase编号: 711346
• 分子式: C27H25N3O3S
• 平均质量: 471.5707
• 单一同位素质量: 471.16166268
• SMILES: N1(C(=O)CC(Sc2c1cccc2)c1c(OC)cccc1)Cc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1C(=O)CC(Sc2c1cccc2)c1ccccc1OC
• InChI: InChI=1S/C27H25N3O3S/c1-32-20-13-11-18(12-14-20)27-19(16-28-29-27)17-30-22-8-4-6-10-24(22)34-25(15-26(30)31)21-7-3-5-9-23(21)33-2/h3-14,16,25H,15,17H2,1-2H3,(H,28,29)
• InChIKey: XRNWUGILVKTGNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.518859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.964526
• LogD (pH = 7.4): 4.964654
• Log P: 4.964656
• 摩尔折射率: 135.3079 cm^3
• 极化性: 53.19631 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.64
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4