1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase编号: 862235
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)NCc1onc(c1)CCC)c(c2)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H21N3O4/c1-4-5-13-8-14(26-22-13)10-20-19(24)21-16-9-15-11(2)7-18(23)25-17(15)6-12(16)3/h6-9H,4-5,10H2,1-3H3,(H2,20,21,24)
• InChIKey: USZRANIMSOSEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-[(3-propylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.937488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0095077
• LogD (pH = 7.4): 3.0095108
• Log P: 3.0095108
• 摩尔折射率: 99.0597 cm^3
• 极化性: 36.374546 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.33
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 5