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

• ChemBase编号: 586641
• 分子式: C23H25ClN4O4
• 平均质量: 456.922
• 单一同位素质量: 456.15643298
• SMILES: n1(nc(nc1C)C)CC(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cn1nc(nc1C)C)OC
• InChI: InChI=1S/C23H25ClN4O4/c1-13-26-14(2)28(27-13)12-22(29)25-11-18-8-16-7-15(9-20(24)23(16)32-18)19-10-17(30-3)5-6-21(19)31-4/h5-7,9-10,18H,8,11-12H2,1-4H3,(H,25,29)
• InChIKey: DCDBLMHHYDYONY-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-(dimethyl-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-(dimethyl-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-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.991106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8804266
• LogD (pH = 7.4): 2.881218
• Log P: 2.8812282
• 摩尔折射率: 132.4035 cm^3
• 极化性: 47.615936 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: 3.84
• LOG S: -6.33
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5