N-[(1S)-1-[1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide

• ChemBase编号: 824508
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(nn1c1cc2c(cc1)CCC2)C1CCOCC1)[C@@H](NC(=O)C)C
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1c1ccc2c(c1)CCC2)C1CCOCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-13(21-14(2)25)20-22-19(16-8-10-26-11-9-16)23-24(20)18-7-6-15-4-3-5-17(15)12-18/h6-7,12-13,16H,3-5,8-11H2,1-2H3,(H,21,25)/t13-/m0/s1
• InChIKey: ZCANEYGTSJEUQE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-[1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
• IUPAC传统名: N-[(1S)-1-[2-(2,3-dihydro-1H-inden-5-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]ethyl]acetamide
• 别名: N-{(1S)-1-[1-(2,3-dihydro-1H-inden-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.257245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7907462
• LogD (pH = 7.4): 2.7907548
• Log P: 2.7907553
• 摩尔折射率: 101.5882 cm^3
• 极化性: 38.823 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.78
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4