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

• ChemBase编号: 184734
• 分子式: C22H19NO5S
• 平均质量: 409.45496
• 单一同位素质量: 409.09839371
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1cc(c(cc1)O)OC)cccc2
• Canonical SMILES: COc1cc(ccc1O)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C22H19NO5S/c1-12-9-17(25)21(22(26)28-12)15-11-20(13-7-8-16(24)18(10-13)27-2)29-19-6-4-3-5-14(19)23-15/h3-10,20,24-25H,11H2,1-2H3
• InChIKey: LEFSSOXXUTTWQA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240644
• PubChem CID: 6611135

理论计算性质

• Acid pKa: 6.9146323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.293317
• LogD (pH = 7.4): 3.700893
• Log P: 4.3097153
• 摩尔折射率: 115.9024 cm^3
• 极化性: 42.827843 Å^3
• 极化表面积: 88.35 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: Rare Derivatives of Natural Compounds