N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}oxolane-3-carboxamide

• ChemBase编号: 767842
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(ncc(c1)CN(C(=O)C1COCC1)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1C)C)C1COCC1
• InChI: InChI=1S/C17H21N3O2/c1-13-5-3-4-6-16(13)20-11-14(9-18-20)10-19(2)17(21)15-7-8-22-12-15/h3-6,9,11,15H,7-8,10,12H2,1-2H3
• InChIKey: OFZXUSLPKSGDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}oxolane-3-carboxamide
• 别名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8730901
• LogD (pH = 7.4): 1.873121
• Log P: 1.8731214
• 摩尔折射率: 86.2705 cm^3
• 极化性: 33.226112 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4