1-methyl-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 584894
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N(Cc1nc(no1)CC(C)C)C)cc2)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1ccc2c(c1)oc(=O)n2C)C)C
• InChI: InChI=1S/C17H21N5O4/c1-10(2)7-14-19-15(26-20-14)9-21(3)16(23)18-11-5-6-12-13(8-11)25-17(24)22(12)4/h5-6,8,10H,7,9H2,1-4H3,(H,18,23)
• InChIKey: FCCZXLBCTIWUGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.013443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.200551
• LogD (pH = 7.4): 2.20055
• Log P: 2.2005513
• 摩尔折射率: 95.6698 cm^3
• 极化性: 35.10456 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.02
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 5