1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 358775
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12c(NC(=O)N(Cc3cc(no3)C(C)C)C)c(ccc1nsn2)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C(C)C)C)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C16H19N5O2S/c1-9(2)13-7-11(23-18-13)8-21(4)16(22)17-14-10(3)5-6-12-15(14)20-24-19-12/h5-7,9H,8H2,1-4H3,(H,17,22)
• InChIKey: RJAJUCQQORBHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-N'-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.422757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.365722
• LogD (pH = 7.4): 3.365686
• Log P: 3.365725
• 摩尔折射率: 94.6397 cm^3
• 极化性: 35.45993 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4