N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 565550
• 分子式: C30H31N5O4
• 平均质量: 525.59824
• 单一同位素质量: 525.2376045
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1c(nc2c(c1)cccc2C)c1c(ccc(c1)OC)OC)Cc1occc1
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)Cn1nc(nc1C)C)Cc1ccco1)cccc2C)OC
• InChI: InChI=1S/C30H31N5O4/c1-19-8-6-9-22-14-23(30(32-29(19)22)26-15-24(37-4)11-12-27(26)38-5)16-34(17-25-10-7-13-39-25)28(36)18-35-21(3)31-20(2)33-35/h6-15H,16-18H2,1-5H3
• InChIKey: RANIBPBHEQKEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-2-(dimethyl-1,2,4-triazol-1-yl)-N-(furan-2-ylmethyl)acetamide
• 别名: N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.408246
• LogD (pH = 7.4): 4.40978
• Log P: 4.4097996
• 摩尔折射率: 159.17 cm^3
• 极化性: 58.76761 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.72
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7