1-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea

• ChemBase编号: 429642
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1cc2n(c(=O)oc2cc1)C)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C17H20N4O3S/c1-9(15-10(2)25-11(3)18-15)20(4)16(22)19-12-6-7-14-13(8-12)21(5)17(23)24-14/h6-9H,1-5H3,(H,19,22)
• InChIKey: IAILPLXXCOQUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea
• IUPAC传统名: 1-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)urea
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.370116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3463595
• LogD (pH = 7.4): 2.3495953
• Log P: 2.3496373
• 摩尔折射率: 96.0029 cm^3
• 极化性: 35.80753 Å^3
• 极化表面积: 74.77 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: 1.73
• LOG S: -3.31
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3