methyl 6-(2-{[2-(3-methyl-1H-pyrazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase编号: 349645
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)Cn1nc(cc1)C
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C22H22N4O4/c1-14-8-9-26(25-14)13-20(27)24-12-17-10-15-4-3-5-18(21(15)30-17)19-7-6-16(11-23-19)22(28)29-2/h3-9,11,17H,10,12-13H2,1-2H3,(H,24,27)
• InChIKey: AKQRONLBWCGJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-{[2-(3-methyl-1H-pyrazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-{[2-(3-methylpyrazol-1-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• 别名: methyl 6-[2-({[(3-methyl-1H-pyrazol-1-yl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

理论计算性质

JChem

• Acid pKa: 14.74247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9887763
• LogD (pH = 7.4): 1.9897655
• Log P: 1.9897782
• 摩尔折射率: 120.521 cm^3
• 极化性: 43.331905 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.39
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6