N,N-diethyl-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 584494
• 分子式: C21H26N6O3
• 平均质量: 410.46954
• 单一同位素质量: 410.20663872
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CC
• InChI: InChI=1S/C21H26N6O3/c1-3-25(4-2)17-9-10-26(12-17)21(28)20-11-19(30-24-20)13-29-18-7-5-16(6-8-18)27-15-22-14-23-27/h5-8,11,14-15,17H,3-4,9-10,12-13H2,1-2H3
• InChIKey: ZNLBJKFMRGRIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7565423
• LogD (pH = 7.4): -0.36715332
• Log P: 1.5881981
• 摩尔折射率: 114.5718 cm^3
• 极化性: 43.004536 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.61
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 5