3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea

• ChemBase编号: 615335
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(CN(C(=O)Nc2cc3c(cc2C)OCO3)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Nc1cc2OCOc2cc1C)Cc1c(C)noc1C
• InChI: InChI=1S/C16H19N3O4/c1-9-5-14-15(22-8-21-14)6-13(9)17-16(20)19(4)7-12-10(2)18-23-11(12)3/h5-6H,7-8H2,1-4H3,(H,17,20)
• InChIKey: QPVVWKLOXJUVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• IUPAC传统名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.624598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8813251
• LogD (pH = 7.4): 1.8813668
• Log P: 1.8813677
• 摩尔折射率: 85.995 cm^3
• 极化性: 31.582823 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.38
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3