N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 438567
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1coc2c1C(=O)CCC2)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O3/c1-11-13(12(2)20-19-11)6-5-9-21(3)18(23)14-10-24-16-8-4-7-15(22)17(14)16/h10H,4-9H2,1-3H3,(H,19,20)
• InChIKey: USKVPCXUYUWIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.810067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5728297
• LogD (pH = 7.4): 1.5762312
• Log P: 1.5762748
• 摩尔折射率: 93.1406 cm^3
• 极化性: 34.049248 Å^3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.07
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5