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

• ChemBase编号: 588117
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1cc(no1)c1ccccc1)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-14-18(15(2)24(4)21-14)10-11-20(25)23(3)13-17-12-19(22-26-17)16-8-6-5-7-9-16/h5-9,12H,10-11,13H2,1-4H3
• InChIKey: QLEPZQIEDVIHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)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): 2.4943385
• LogD (pH = 7.4): 2.4968274
• Log P: 2.496859
• 摩尔折射率: 112.9231 cm^3
• 极化性: 39.36054 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: 1.59
• LOG S: -3.13
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6