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

• ChemBase编号: 199586
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)NC1CCCCC1)C)C=O)OC
• Canonical SMILES: O=Cc1c(CCN(C(=O)NC2CCCCC2)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C19H26N2O5/c1-21(19(23)20-14-6-4-3-5-7-14)9-8-13-10-16-18(26-12-25-16)17(24-2)15(13)11-22/h10-11,14H,3-9,12H2,1-2H3,(H,20,23)
• InChIKey: DRHLFVDMYYLACH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255496
• PubChem CID: 1804003

理论计算性质

• Acid pKa: 14.611338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2976635
• LogD (pH = 7.4): 2.2976637
• Log P: 2.2976637
• 摩尔折射率: 97.0286 cm^3
• 极化性: 37.285435 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 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