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

• ChemBase编号: 509830
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCc2cc(no2)Cl)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-21(17(23)8-7-15-11-16(18)20-24-15)12-13-3-5-14(6-4-13)22-10-2-9-19-22/h2-6,9-11H,7-8,12H2,1H3
• InChIKey: NTROYZKJCCHHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(3-chloro-5-isoxazolyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4590676
• LogD (pH = 7.4): 2.459124
• Log P: 2.4591248
• 摩尔折射率: 93.8961 cm^3
• 极化性: 35.367577 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: 1.61
• LOG S: -3.09
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6