N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 842433
• 分子式: C22H22ClN3O4
• 平均质量: 427.88078
• 单一同位素质量: 427.12988388
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccnn1C)OC
• InChI: InChI=1S/C22H22ClN3O4/c1-26-19(6-7-25-26)22(27)24-12-16-9-14-8-13(10-18(23)21(14)30-16)17-11-15(28-2)4-5-20(17)29-3/h4-8,10-11,16H,9,12H2,1-3H3,(H,24,27)
• InChIKey: XLLWZKJJPSOTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyrazole-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0750406
• LogD (pH = 7.4): 3.0750558
• Log P: 3.075056
• 摩尔折射率: 125.2134 cm^3
• 极化性: 44.677868 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -6.61
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4