N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 842689
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc2oc(nc2cc1)C)C
• Canonical SMILES: Cc1oc2c(n1)ccc(c2)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C17H20N4O2/c1-10-7-11(2)21(20-10)12(3)9-18-17(22)14-5-6-15-16(8-14)23-13(4)19-15/h5-8,12H,9H2,1-4H3,(H,18,22)
• InChIKey: HBXRLXHIOYJSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4915392
• LogD (pH = 7.4): 1.4942986
• Log P: 1.494334
• 摩尔折射率: 98.2913 cm^3
• 极化性: 33.872334 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.18
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4