N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 722362
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1cc(no1)C(C)C)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C17H26N4O2/c1-11(2)16-9-14(23-19-16)10-20(5)17(22)8-7-15-12(3)18-21(6)13(15)4/h9,11H,7-8,10H2,1-6H3
• InChIKey: JSGVTZSMZAOIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8361531
• LogD (pH = 7.4): 1.8386439
• Log P: 1.8386757
• 摩尔折射率: 101.9518 cm^3
• 极化性: 33.871742 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.0
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6