1-{2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 656768
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H22N4O3/c1-23(2)15-7-9-24(11-15)20(25)17-12-27-19(22-17)13-26-18-5-3-4-14-10-21-8-6-16(14)18/h3-6,8,10,12,15H,7,9,11,13H2,1-2H3
• InChIKey: JISKFIJSEWAJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1602275
• LogD (pH = 7.4): -0.4487937
• Log P: 0.97759897
• 摩尔折射率: 100.549 cm^3
• 极化性: 39.71305 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.35
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5