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

• ChemBase编号: 181800
• 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(c3c(ccc(c3)OC)O)C1)cccc2
• Canonical SMILES: COc1ccc(c(c1)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C)O
• InChI: InChI=1S/C22H19NO5S/c1-12-9-18(25)21(22(26)28-12)16-11-20(14-10-13(27-2)7-8-17(14)24)29-19-6-4-3-5-15(19)23-16/h3-10,20,24-25H,11H2,1-2H3
• InChIKey: RJXNIEKMQFKMNU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237710
• PubChem CID: 16395286

理论计算性质

• Acid pKa: 6.9346237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.294041
• LogD (pH = 7.4): 3.7149856
• Log P: 4.3097153
• 摩尔折射率: 115.9024 cm^3
• 极化性: 42.82569 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: Derivatives & analogs of Natural Compounds