3-(2,6-dimethoxypyridin-3-yl)-1-methyl-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 350287
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: C(=O)(Nc1c(nc(cc1)OC)OC)N(CC1OCCCC1)C
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C15H23N3O4/c1-18(10-11-6-4-5-9-22-11)15(19)16-12-7-8-13(20-2)17-14(12)21-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,16,19)
• InChIKey: UHJUNHDDWKQXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxypyridin-3-yl)-1-methyl-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 3-(2,6-dimethoxypyridin-3-yl)-1-methyl-1-(oxan-2-ylmethyl)urea
• 别名: N'-(2,6-dimethoxypyridin-3-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.3024435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8438101
• LogD (pH = 7.4): 1.8437688
• Log P: 1.8438206
• 摩尔折射率: 83.6433 cm^3
• 极化性: 31.558731 Å^3
• 极化表面积: 72.92 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: 1
• Log P: 1.57
• LOG S: -2.8
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5