1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methyl-3-(2-propylphenyl)urea

• ChemBase编号: 663056
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)Nc1c(CCC)cccc1
• Canonical SMILES: COCC(N(C(=O)Nc1ccccc1CCC)C)c1ccccn1
• InChI: InChI=1S/C19H25N3O2/c1-4-9-15-10-5-6-11-16(15)21-19(23)22(2)18(14-24-3)17-12-7-8-13-20-17/h5-8,10-13,18H,4,9,14H2,1-3H3,(H,21,23)
• InChIKey: OMZZAGWBARMVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methyl-3-(2-propylphenyl)urea
• IUPAC传统名: 1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methyl-3-(2-propylphenyl)urea
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-N'-(2-propylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.466137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4682572
• LogD (pH = 7.4): 3.480417
• Log P: 3.4805748
• 摩尔折射率: 96.3566 cm^3
• 极化性: 36.69886 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7