4-hydroxy-6-methyl-3-[7-(3,4,5-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-2H-pyran-2-one

• ChemBase编号: 182068
• 分子式: C20H23NO6S
• 平均质量: 405.46472
• 单一同位素质量: 405.12460846
• SMILES: c1(c(=O)oc(cc1O)C)C1=NCCSC(C1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1SCCN=C(C1)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C20H23NO6S/c1-11-7-14(22)18(20(23)27-11)13-10-17(28-6-5-21-13)12-8-15(24-2)19(26-4)16(9-12)25-3/h7-9,17,22H,5-6,10H2,1-4H3
• InChIKey: USOIXHQTIQTPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6-methyl-3-[7-(3,4,5-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-2H-pyran-2-one
• IUPAC传统名: 4-hydroxy-6-methyl-3-[7-(3,4,5-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one

登记号

• PubChem SID: 164237978
• PubChem CID: 5497132

理论计算性质

• Acid pKa: 6.9218593
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5086524
• LogD (pH = 7.4): 1.9328854
• Log P: 2.5366693
• 摩尔折射率: 109.4231 cm^3
• 极化性: 41.419117 Å^3
• 极化表面积: 86.58 Å^2
• 可自由旋转的化学键: 5
• 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