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

• ChemBase编号: 548858
• 分子式: C21H21ClN4O4
• 平均质量: 428.86884
• 单一同位素质量: 428.12513285
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)Cn1ncnc1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cn1cncn1)OC
• InChI: InChI=1S/C21H21ClN4O4/c1-28-15-3-4-19(29-2)17(8-15)13-5-14-6-16(30-21(14)18(22)7-13)9-24-20(27)10-26-12-23-11-25-26/h3-5,7-8,11-12,16H,6,9-10H2,1-2H3,(H,24,27)
• InChIKey: WCRUKGLJMJPOSL-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-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.846136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.288731
• LogD (pH = 7.4): 2.288933
• Log P: 2.2889357
• 摩尔折射率: 123.3384 cm^3
• 极化性: 44.09791 Å^3
• 极化表面积: 87.5 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: 7
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.99
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5