3-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-3-methyl-1-(2-phenylethyl)thiourea

• ChemBase编号: 207553
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NCCc1ccccc1)C)C=O)OC
• Canonical SMILES: O=Cc1c(CCN(C(=S)NCCc2ccccc2)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C21H24N2O4S/c1-23(21(28)22-10-8-15-6-4-3-5-7-15)11-9-16-12-18-20(27-14-26-18)19(25-2)17(16)13-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,28)
• InChIKey: XGEIAMIHRJMYNN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263463
• PubChem CID: 1780086

理论计算性质

• Acid pKa: 14.326344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.401397
• LogD (pH = 7.4): 3.401397
• Log P: 3.4013972
• 摩尔折射率: 113.3729 cm^3
• 极化性: 43.555943 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 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