N,N-bis(1,3-oxazol-4-ylmethyl)-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 585534
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C17H15N5O4/c23-16(7-22-17(24)14-3-1-2-4-15(14)20-22)21(5-12-8-25-10-18-12)6-13-9-26-11-19-13/h1-4,8-11,20H,5-7H2
• InChIKey: JCNXNJSABVSMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.0494375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44044873
• LogD (pH = 7.4): 0.43963024
• Log P: 0.44058505
• 摩尔折射率: 90.9555 cm^3
• 极化性: 33.4261 Å^3
• 极化表面积: 104.71 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: -0.47
• LOG S: -2.69
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 6