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

• ChemBase编号: 727073
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(CN(C(=O)Nc2cc3sc(nc3cc2)C)C)c(onc1C)C
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)NC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H18N4O2S/c1-9-13(10(2)22-19-9)8-20(4)16(21)18-12-5-6-14-15(7-12)23-11(3)17-14/h5-7H,8H2,1-4H3,(H,18,21)
• InChIKey: AYGPARJGCWITNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.993297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0067263
• LogD (pH = 7.4): 2.0079863
• Log P: 2.0080035
• 摩尔折射率: 90.6983 cm^3
• 极化性: 34.34858 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.06
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3