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

• ChemBase编号: 725300
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H23N3O3/c1-11-8-12(2)22(21-11)13(3)10-20-19(23)18-14(4)16-7-6-15(24-5)9-17(16)25-18/h6-9,13H,10H2,1-5H3,(H,20,23)
• InChIKey: DXWYSHNQALAYCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.089649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4567354
• LogD (pH = 7.4): 2.459489
• Log P: 2.4595242
• 摩尔折射率: 107.4085 cm^3
• 极化性: 37.275337 Å^3
• 极化表面积: 69.29 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: 3.54
• LOG S: -4.71
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5