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

• ChemBase编号: 185202
• 分子式: C22H17NO5S
• 平均质量: 407.43908
• 单一同位素质量: 407.08274365
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1cc3c(OCO3)cc1)cccc2
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1=Nc2ccccc2SC(C1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H17NO5S/c1-12-8-16(24)21(22(25)28-12)15-10-20(29-19-5-3-2-4-14(19)23-15)13-6-7-17-18(9-13)27-11-26-17/h2-9,20,24H,10-11H2,1H3
• InChIKey: OZGALNWXNJTTKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241112
• PubChem CID: 5717390

理论计算性质

• Acid pKa: 6.895303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3770556
• LogD (pH = 7.4): 3.771691
• Log P: 4.3941855
• 摩尔折射率: 113.2252 cm^3
• 极化性: 42.172337 Å^3
• 极化表面积: 77.35 Å^2
• 可自由旋转的化学键: 2
• 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