4-hydroxy-3-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methyl-2H-pyran-2-one

• ChemBase编号: 181381
• 分子式: C22H19NO4S
• 平均质量: 393.45556
• 单一同位素质量: 393.10347909
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1ccc(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(cc1)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C22H19NO4S/c1-13-11-18(24)21(22(25)27-13)17-12-20(14-7-9-15(26-2)10-8-14)28-19-6-4-3-5-16(19)23-17/h3-11,20,24H,12H2,1-2H3
• InChIKey: UNHOGMNFQWEKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methyl-2H-pyran-2-one
• IUPAC传统名: 4-hydroxy-3-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one

登记号

• PubChem SID: 164237291
• PubChem CID: 16395192

理论计算性质

• Acid pKa: 7.0842085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.602116
• LogD (pH = 7.4): 4.1265283
• Log P: 4.613281
• 摩尔折射率: 113.9215 cm^3
• 极化性: 42.211903 Å^3
• 极化表面积: 68.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds