N,N-bis(1,3-oxazol-4-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 423871
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: N(C(=O)c1ccc(c2n[nH]cc2)cc1)(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H15N5O3/c24-18(14-3-1-13(2-4-14)17-5-6-21-22-17)23(7-15-9-25-11-19-15)8-16-10-26-12-20-16/h1-6,9-12H,7-8H2,(H,21,22)
• InChIKey: LYHXOQRUVVCGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.758802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1040204
• LogD (pH = 7.4): 1.1041688
• Log P: 1.1041707
• 摩尔折射率: 92.981 cm^3
• 极化性: 35.758034 Å^3
• 极化表面积: 101.05 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.75
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6