methyl 6-(2-{[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase编号: 657227
• 分子式: C29H28N4O4
• 平均质量: 496.55702
• 单一同位素质量: 496.2110554
• SMILES: n1(nc(c(c1C)CC(=O)NCC1Oc2c(c3ncc(C(=O)OC)cc3)cccc2C1)C)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C29H28N4O4/c1-18-25(19(2)33(32-18)22-9-5-4-6-10-22)15-27(34)31-17-23-14-20-8-7-11-24(28(20)37-23)26-13-12-21(16-30-26)29(35)36-3/h4-13,16,23H,14-15,17H2,1-3H3,(H,31,34)
• InChIKey: QLKYRCWWQAQIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-{[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-{[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• 别名: methyl 6-[2-({[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

理论计算性质

JChem

• Acid pKa: 15.243446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0060453
• LogD (pH = 7.4): 4.00705
• Log P: 4.007063
• 摩尔折射率: 140.352 cm^3
• 极化性: 55.364292 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.21
• LOG S: -7.91
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7