3-(2,6-dimethoxypyridin-3-yl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 504305
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(c(NC(=O)NC2c3c(cc(cc3)OC)CCC2)ccc1OC)OC
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)Nc1ccc(nc1OC)OC
• InChI: InChI=1S/C19H23N3O4/c1-24-13-7-8-14-12(11-13)5-4-6-15(14)20-19(23)21-16-9-10-17(25-2)22-18(16)26-3/h7-11,15H,4-6H2,1-3H3,(H2,20,21,23)
• InChIKey: HSPGLSGYRADXAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxypyridin-3-yl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-(2,6-dimethoxypyridin-3-yl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
• 别名: N-(2,6-dimethoxypyridin-3-yl)-N'-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 11.366071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.312571
• LogD (pH = 7.4): 3.3125367
• Log P: 3.3125815
• 摩尔折射率: 99.1485 cm^3
• 极化性: 37.339413 Å^3
• 极化表面积: 81.71 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: 5
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.92
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 5