N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 612610
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1cc2c(OCC2)cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H21N3O2/c1-11-15(12(2)19-18-11)6-8-20(3)17(21)14-4-5-16-13(10-14)7-9-22-16/h4-5,10H,6-9H2,1-3H3,(H,18,19)
• InChIKey: IYYQZWMBPWKTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7983123
• LogD (pH = 7.4): 1.8016624
• Log P: 1.8017052
• 摩尔折射率: 87.4988 cm^3
• 极化性: 32.164436 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.18
• LOG S: -3.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4