1-[1-(2-methoxyphenyl)propan-2-yl]-1-methyl-3-(6-methylpyridin-3-yl)urea

• ChemBase编号: 533542
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(N(C(Cc1c(OC)cccc1)C)C)Nc1cnc(cc1)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)Nc1ccc(nc1)C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-9-10-16(12-19-13)20-18(22)21(3)14(2)11-15-7-5-6-8-17(15)23-4/h5-10,12,14H,11H2,1-4H3,(H,20,22)
• InChIKey: FUGHHGQLYJYXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxyphenyl)propan-2-yl]-1-methyl-3-(6-methylpyridin-3-yl)urea
• IUPAC传统名: 1-[1-(2-methoxyphenyl)propan-2-yl]-1-methyl-3-(6-methylpyridin-3-yl)urea
• 别名: N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methyl-N'-(6-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.326933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4060843
• LogD (pH = 7.4): 2.5089953
• Log P: 2.5104985
• 摩尔折射率: 92.0753 cm^3
• 极化性: 34.843975 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5