3-(3-cyano-4-ethoxyphenyl)-1-methyl-1-[1-(pyridin-3-yl)propyl]urea

• ChemBase编号: 649807
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N(C(c1cccnc1)CC)C
• InChI: InChI=1S/C19H22N4O2/c1-4-17(14-7-6-10-21-13-14)23(3)19(24)22-16-8-9-18(25-5-2)15(11-16)12-20/h6-11,13,17H,4-5H2,1-3H3,(H,22,24)
• InChIKey: RRJKJJZHWUNKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyano-4-ethoxyphenyl)-1-methyl-1-[1-(pyridin-3-yl)propyl]urea
• IUPAC传统名: 3-(3-cyano-4-ethoxyphenyl)-1-methyl-1-[1-(pyridin-3-yl)propyl]urea
• 别名: N'-(3-cyano-4-ethoxyphenyl)-N-methyl-N-(1-pyridin-3-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.615381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7573197
• LogD (pH = 7.4): 2.8249407
• Log P: 2.8258939
• 摩尔折射率: 97.723 cm^3
• 极化性: 36.749718 Å^3
• 极化表面积: 78.25 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: 2.9
• LOG S: -3.11
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6