N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 411867
• 分子式: C22H23ClN4O4
• 平均质量: 442.89542
• 单一同位素质量: 442.14078292
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCn1ncnc1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCn1cncn1)OC
• InChI: InChI=1S/C22H23ClN4O4/c1-29-16-3-4-20(30-2)18(10-16)14-7-15-8-17(31-22(15)19(23)9-14)11-25-21(28)5-6-27-13-24-12-26-27/h3-4,7,9-10,12-13,17H,5-6,8,11H2,1-2H3,(H,25,28)
• InChIKey: PXJGDNRXIXTKTJ-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}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.239617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5257053
• LogD (pH = 7.4): 2.5259452
• Log P: 2.5259485
• 摩尔折射率: 128.0378 cm^3
• 极化性: 45.934837 Å^3
• 极化表面积: 87.5 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: 3.43
• LOG S: -5.34
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 6