1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-3-methylthiourea

• ChemBase编号: 201989
• 分子式: C21H22N2O6S
• 平均质量: 430.47418
• 单一同位素质量: 430.11985743
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NCc1cc2c(OCO2)cc1)C)C=O)OC
• Canonical SMILES: COc1c(C=O)c(CCN(C(=S)NCc2ccc3c(c2)OCO3)C)cc2c1OCO2
• InChI: InChI=1S/C21H22N2O6S/c1-23(21(30)22-9-13-3-4-16-17(7-13)27-11-26-16)6-5-14-8-18-20(29-12-28-18)19(25-2)15(14)10-24/h3-4,7-8,10H,5-6,9,11-12H2,1-2H3,(H,22,30)
• InChIKey: HUXMRWHIVMIILD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-3-methylthiourea
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-3-methylthiourea

登记号

• PubChem SID: 164257899
• PubChem CID: 1762710

理论计算性质

• Acid pKa: 14.215012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.735969
• LogD (pH = 7.4): 2.735969
• Log P: 2.7359693
• 摩尔折射率: 114.3848 cm^3
• 极化性: 44.208897 Å^3
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 7
• 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