N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 857375
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)CCn1ncnc1)C
• Canonical SMILES: O=C(CCn1cncn1)NCC1Cc2c(O1)c(cc(c2)C)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C25H25N5O2/c1-16-9-20-12-21(13-27-24(31)7-8-30-15-26-14-28-30)32-25(20)22(10-16)18-5-6-23-19(11-18)4-3-17(2)29-23/h3-6,9-11,14-15,21H,7-8,12-13H2,1-2H3,(H,27,31)
• InChIKey: QAKPPTUHDPISDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[5-methyl-7-(2-methyl-6-quinolinyl)-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: 15.3522005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9116569
• LogD (pH = 7.4): 3.037813
• Log P: 3.0396924
• 摩尔折射率: 133.8606 cm^3
• 极化性: 49.16452 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.67
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6