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

• ChemBase编号: 528462
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H25N3O3/c1-12-15-8-7-14(25-6)10-16(15)26-18(12)19(24)23(5)11-13-9-17(22-21-13)20(2,3)4/h7-10H,11H2,1-6H3,(H,21,22)
• InChIKey: HNWJHZBVODEINM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5851154
• LogD (pH = 7.4): 3.5856707
• Log P: 3.5856776
• 摩尔折射率: 101.6242 cm^3
• 极化性: 39.191845 Å^3
• 极化表面积: 71.36 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: 2.39
• LOG S: -3.83
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5