3-(2,4-dimethoxyphenyl)-1-[(1R)-1-{N'-[(1E)-(2,4-dimethoxyphenyl)methylidene]hydrazinecarbonyl}-2-phenylethyl]urea

• ChemBase编号: 195421
• 分子式: C27H30N4O6
• 平均质量: 506.5503
• 单一同位素质量: 506.2165347
• SMILES: C(=O)(N[C@@H](C(=O)N/N=C/c1c(cc(cc1)OC)OC)Cc1ccccc1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)/C=N/NC(=O)[C@H](NC(=O)Nc1ccc(cc1OC)OC)Cc1ccccc1
• InChI: InChI=1S/C27H30N4O6/c1-34-20-11-10-19(24(15-20)36-3)17-28-31-26(32)23(14-18-8-6-5-7-9-18)30-27(33)29-22-13-12-21(35-2)16-25(22)37-4/h5-13,15-17,23H,14H2,1-4H3,(H,31,32)(H2,29,30,33)/b28-17+/t23-/m1/s1
• InChIKey: ZSHFDZHUUGOMJU-ZVMZLPNLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxyphenyl)-1-[(1R)-1-{N'-[(1E)-(2,4-dimethoxyphenyl)methylidene]hydrazinecarbonyl}-2-phenylethyl]urea
• IUPAC传统名: 3-(2,4-dimethoxyphenyl)-1-[(1R)-1-{N'-[(1E)-(2,4-dimethoxyphenyl)methylidene]hydrazinecarbonyl}-2-phenylethyl]urea

登记号

• PubChem SID: 164251331
• PubChem CID: 16398575

理论计算性质

• Acid pKa: 11.557446
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.5057611
• LogD (pH = 7.4): 3.5057542
• Log P: 3.5057817
• 摩尔折射率: 140.466 cm^3
• 极化性: 53.077106 Å^3
• 极化表面积: 119.51 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds