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

• ChemBase编号: 369935
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CC(CC2)N(C)C)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H22N4O3/c1-23(2)15-7-9-24(12-15)20(25)18-10-16(27-22-18)13-26-19-5-3-4-14-11-21-8-6-17(14)19/h3-6,8,10-11,15H,7,9,12-13H2,1-2H3
• InChIKey: UGKUTFKPATZBAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8910338
• LogD (pH = 7.4): -0.17930917
• Log P: 1.2470877
• 摩尔折射率: 101.8321 cm^3
• 极化性: 39.71744 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: 1.37
• LOG S: -2.31
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4