3-(5-acetyl-2-methoxyphenyl)-1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 702388
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OC)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(C(Cc1nccc(c1)C)C)C)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-13-8-9-21-17(10-13)11-14(2)23(4)20(25)22-18-12-16(15(3)24)6-7-19(18)26-5/h6-10,12,14H,11H2,1-5H3,(H,22,25)
• InChIKey: XFRUNZJRXNMXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-acetyl-2-methoxyphenyl)-1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-(5-acetyl-2-methoxyphenyl)-1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]urea
• 别名: N'-(5-acetyl-2-methoxyphenyl)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.728022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2827663
• LogD (pH = 7.4): 2.476803
• Log P: 2.4800208
• 摩尔折射率: 102.35 cm^3
• 极化性: 38.579693 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.63
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6