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

• ChemBase编号: 182080
• 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)c1cc(OC)ccc1)cccc2
• Canonical SMILES: COc1cccc(c1)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C22H19NO4S/c1-13-10-18(24)21(22(25)27-13)17-12-20(14-6-5-7-15(11-14)26-2)28-19-9-4-3-8-16(19)23-17/h3-11,20,24H,12H2,1-2H3
• InChIKey: TWLXYYSTPFJSLI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237990
• PubChem CID: 5717491

理论计算性质

• Acid pKa: 7.066333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.601653
• LogD (pH = 7.4): 4.1144075
• Log P: 4.613281
• 摩尔折射率: 113.9215 cm^3
• 极化性: 42.211933 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