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

• ChemBase编号: 183632
• 分子式: C24H23NO3S
• 平均质量: 405.50932
• 单一同位素质量: 405.1398646
• SMILES: c1(c(=O)oc(cc1O)C)C1=Nc2c(SC(C1)c1ccc(cc1)C(C)C)cccc2
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1=Nc2ccccc2SC(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H23NO3S/c1-14(2)16-8-10-17(11-9-16)22-13-19(23-20(26)12-15(3)28-24(23)27)25-18-6-4-5-7-21(18)29-22/h4-12,14,22,26H,13H2,1-3H3
• InChIKey: REBZSKNSOWQRKA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239542
• PubChem CID: 5717402

理论计算性质

• Acid pKa: 7.218867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.007745
• LogD (pH = 7.4): 5.615184
• Log P: 6.015961
• 摩尔折射率: 121.6491 cm^3
• 极化性: 45.1447 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 3
• 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