N,N-diethyl-1-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 361263
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)COc1cccc2c1nccc2)CC
• InChI: InChI=1S/C22H26N4O3/c1-3-25(4-2)17-10-12-26(14-17)22(27)19-13-18(29-24-19)15-28-20-9-5-7-16-8-6-11-23-21(16)20/h5-9,11,13,17H,3-4,10,12,14-15H2,1-2H3
• InChIKey: RRIDVUNWBKAGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-({5-[(8-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99902046
• LogD (pH = 7.4): 0.39119196
• Log P: 2.3465538
• 摩尔折射率: 110.9573 cm^3
• 极化性: 43.40711 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.05
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4