1-[(5-ethylpyridin-2-yl)methyl]-3-(2-methoxy-6-methylphenyl)-1-methylurea

• ChemBase编号: 390402
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(Nc1c(OC)cccc1C)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1c(C)cccc1OC)C
• InChI: InChI=1S/C18H23N3O2/c1-5-14-9-10-15(19-11-14)12-21(3)18(22)20-17-13(2)7-6-8-16(17)23-4/h6-11H,5,12H2,1-4H3,(H,20,22)
• InChIKey: VINLIRRXZIMBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-3-(2-methoxy-6-methylphenyl)-1-methylurea
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-3-(2-methoxy-6-methylphenyl)-1-methylurea
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N'-(2-methoxy-6-methylphenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.97543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1780488
• LogD (pH = 7.4): 3.226113
• Log P: 3.2267756
• 摩尔折射率: 92.4712 cm^3
• 极化性: 34.765465 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: 2.59
• LOG S: -2.4
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5