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

• ChemBase编号: 836553
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)N(Cc1c(cncc1)C)C
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N(Cc1ccncc1C)C)C(=O)C
• InChI: InChI=1S/C19H23N3O3/c1-5-25-18-7-6-15(14(3)23)10-17(18)21-19(24)22(4)12-16-8-9-20-11-13(16)2/h6-11H,5,12H2,1-4H3,(H,21,24)
• InChIKey: ZNWJQROFZFCTIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8261924
• LogD (pH = 7.4): 2.0963933
• Log P: 2.101769
• 摩尔折射率: 98.5026 cm^3
• 极化性: 36.739094 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: 2.25
• LOG S: -2.31
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6