1-(6-chloro-2-methylpyridin-3-yl)-3-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylurea

• ChemBase编号: 471698
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: C(=O)(N(C(c1c(cc(cc1)OC)OC)C)C)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: COc1cc(OC)ccc1C(N(C(=O)Nc1ccc(nc1C)Cl)C)C
• InChI: InChI=1S/C18H22ClN3O3/c1-11-15(8-9-17(19)20-11)21-18(23)22(3)12(2)14-7-6-13(24-4)10-16(14)25-5/h6-10,12H,1-5H3,(H,21,23)
• InChIKey: ICZSXMXIXFSRDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylurea
• IUPAC传统名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylurea
• 别名: N'-(6-chloro-2-methylpyridin-3-yl)-N-[1-(2,4-dimethoxyphenyl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.273798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.88837
• LogD (pH = 7.4): 2.8883822
• Log P: 2.888388
• 摩尔折射率: 99.6496 cm^3
• 极化性: 37.475056 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.64
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5