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

• ChemBase编号: 765734
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1cc2oc(=O)cc(c2cc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)cc2C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H21N3O4/c1-11-9-18(23)25-17-10-14(6-7-15(11)17)21-19(24)20-8-4-5-16-12(2)22-26-13(16)3/h6-7,9-10H,4-5,8H2,1-3H3,(H2,20,21,24)
• InChIKey: HKCQSZIPMGRLIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.205355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3637207
• LogD (pH = 7.4): 2.3637736
• Log P: 2.363775
• 摩尔折射率: 99.4188 cm^3
• 极化性: 36.37556 Å^3
• 极化表面积: 93.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.41
• 极化表面积: 97.37 Å^2