3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 340410
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N(C(Cc1nccc(c1)C)C)C)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C20H24N4O3/c1-5-24-17-7-6-15(12-18(17)27-20(24)26)22-19(25)23(4)14(3)11-16-10-13(2)8-9-21-16/h6-10,12,14H,5,11H2,1-4H3,(H,22,25)
• InChIKey: LLWIIBQCSXAEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]urea
• 别名: N'-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.034261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4620452
• LogD (pH = 7.4): 2.6561
• Log P: 2.6592994
• 摩尔折射率: 103.5547 cm^3
• 极化性: 38.99759 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.58
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5