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

• ChemBase编号: 737994
• 分子式: C24H26ClN3O4
• 平均质量: 455.93394
• 单一同位素质量: 455.16118401
• SMILES: n1(nc(cc1C)C)CC(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cn1nc(cc1C)C)OC
• InChI: InChI=1S/C24H26ClN3O4/c1-14-7-15(2)28(27-14)13-23(29)26-12-19-9-17-8-16(10-21(25)24(17)32-19)20-11-18(30-3)5-6-22(20)31-4/h5-8,10-11,19H,9,12-13H2,1-4H3,(H,26,29)
• InChIKey: XXPZGQSUXVUZKO-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}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.118108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.303869
• LogD (pH = 7.4): 3.306355
• Log P: 3.3063867
• 摩尔折射率: 133.9055 cm^3
• 极化性: 48.48376 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 4.35
• LOG S: -7.02
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5