3-methyl-3-[(5-methylfuran-2-yl)methyl]-1-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 528216
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C16H21N3O2/c1-10-8-11(2)17-13(4)15(10)18-16(20)19(5)9-14-7-6-12(3)21-14/h6-8H,9H2,1-5H3,(H,18,20)
• InChIKey: FNLDHLRLBYOCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[(5-methylfuran-2-yl)methyl]-1-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 3-methyl-3-[(5-methylfuran-2-yl)methyl]-1-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.689049
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7145032
• LogD (pH = 7.4): 1.788991
• Log P: 1.8675332
• 摩尔折射率: 83.6116 cm^3
• 极化性: 30.808027 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.66
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3