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

• ChemBase编号: 444095
• 分子式: C22H22ClN3O4
• 平均质量: 427.88078
• 单一同位素质量: 427.12988388
• SMILES: c1(n[nH]c(c1)C)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1n[nH]c(c1)C)OC
• InChI: InChI=1S/C22H22ClN3O4/c1-12-6-19(26-25-12)22(27)24-11-16-8-14-7-13(9-18(23)21(14)30-16)17-10-15(28-2)4-5-20(17)29-3/h4-7,9-10,16H,8,11H2,1-3H3,(H,24,27)(H,25,26)
• InChIKey: UJAITXWTKJSRBJ-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}-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.019421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.616772
• LogD (pH = 7.4): 3.615774
• Log P: 3.6167905
• 摩尔折射率: 114.8976 cm^3
• 极化性: 44.682125 Å^3
• 极化表面积: 85.47 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: 5
• 质子供体: 2
• Log P: 4.34
• LOG S: -7.16
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 4