3-(4-chloro-2-methoxy-5-methylphenyl)-1-[(4,6-dimethylpyridin-2-yl)methyl]-1-methylurea

• ChemBase编号: 495133
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: C(=O)(Nc1c(cc(c(c1)C)Cl)OC)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)N(Cc1cc(C)cc(n1)C)C)C
• InChI: InChI=1S/C18H22ClN3O2/c1-11-6-13(3)20-14(7-11)10-22(4)18(23)21-16-8-12(2)15(19)9-17(16)24-5/h6-9H,10H2,1-5H3,(H,21,23)
• InChIKey: KWYGZMKUTIWLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[(4,6-dimethylpyridin-2-yl)methyl]-1-methylurea
• IUPAC传统名: 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[(4,6-dimethylpyridin-2-yl)methyl]-1-methylurea
• 别名: N'-(4-chloro-2-methoxy-5-methylphenyl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.853055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.161174
• LogD (pH = 7.4): 3.5105996
• Log P: 3.5176218
• 摩尔折射率: 97.2665 cm^3
• 极化性: 36.56434 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.55
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4