1-[1-(6-methylpyridin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea

• ChemBase编号: 766581
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(NC(c1cnc(cc1)C)C)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NC(c2ccc(nc2)C)C)cc(c1OC)OC
• InChI: InChI=1S/C18H23N3O4/c1-11-6-7-13(10-19-11)12(2)20-18(22)21-14-8-15(23-3)17(25-5)16(9-14)24-4/h6-10,12H,1-5H3,(H2,20,21,22)
• InChIKey: UUXRSMSENWIIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyridin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
• IUPAC传统名: 1-[1-(6-methylpyridin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
• 别名: N-[1-(6-methylpyridin-3-yl)ethyl]-N'-(3,4,5-trimethoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.269257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4043995
• LogD (pH = 7.4): 1.6777697
• Log P: 1.6828188
• 摩尔折射率: 95.35 cm^3
• 极化性: 36.21753 Å^3
• 极化表面积: 81.71 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.1
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 6