3-(2,6-dimethylpyridin-3-yl)-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)urea

• ChemBase编号: 756381
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC1OCCC1)Nc1c(nc(cc1)C)C
• Canonical SMILES: O=C(N(Cc1ccccc1C)CC1CCCO1)Nc1ccc(nc1C)C
• InChI: InChI=1S/C21H27N3O2/c1-15-7-4-5-8-18(15)13-24(14-19-9-6-12-26-19)21(25)23-20-11-10-16(2)22-17(20)3/h4-5,7-8,10-11,19H,6,9,12-14H2,1-3H3,(H,23,25)
• InChIKey: HWADSRPYYAQPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylpyridin-3-yl)-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-(2,6-dimethylpyridin-3-yl)-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)urea
• 别名: N'-(2,6-dimethylpyridin-3-yl)-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.512268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5597289
• LogD (pH = 7.4): 3.0156476
• Log P: 3.0263143
• 摩尔折射率: 104.3257 cm^3
• 极化性: 39.50214 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.52
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5