2-(carbamoylamino)-N,3-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide

• ChemBase编号: 781974
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: C(=O)(C(NC(=O)N)C(C)C)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CC(C(C(=O)N(Cc1onc(c1)c1ccncc1)C)NC(=O)N)C
• InChI: InChI=1S/C16H21N5O3/c1-10(2)14(19-16(17)23)15(22)21(3)9-12-8-13(20-24-12)11-4-6-18-7-5-11/h4-8,10,14H,9H2,1-3H3,(H3,17,19,23)
• InChIKey: HZOJOBCLMVRDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N,3-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide
• IUPAC传统名: 2-(carbamoylamino)-N,3-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}butanamide
• 别名: N~2~-(aminocarbonyl)-N~1~-methyl-N~1~-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}valinamide

理论计算性质

JChem

• Acid pKa: 14.357674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25412375
• LogD (pH = 7.4): 0.2588566
• Log P: 0.2589174
• 摩尔折射率: 87.7684 cm^3
• 极化性: 34.66786 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.18
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6