4-hydroxy-3-{2-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl}-6-methyl-2H-pyran-2-one

• ChemBase编号: 181117
• 分子式: C24H21NO4S
• 平均质量: 419.49284
• 单一同位素质量: 419.11912916
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(c3c(c(CC=C)ccc3)O)C1)cccc2
• Canonical SMILES: C=CCc1cccc(c1O)C1Sc2ccccc2N=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C24H21NO4S/c1-3-7-15-8-6-9-16(23(15)27)21-13-18(22-19(26)12-14(2)29-24(22)28)25-17-10-4-5-11-20(17)30-21/h3-6,8-12,21,26-27H,1,7,13H2,2H3
• InChIKey: LWQZPGDPEFRSMA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237027
• PubChem CID: 5717396

理论计算性质

• Acid pKa: 7.117664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.5556083
• LogD (pH = 7.4): 5.0950603
• Log P: 5.5659575
• 摩尔折射率: 123.7265 cm^3
• 极化性: 45.57849 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds