5-[(isoquinolin-5-yloxy)methyl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 856143
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C25H24N4O3/c30-25(27-12-14-29-13-4-7-18-5-1-2-8-23(18)29)22-15-20(32-28-22)17-31-24-9-3-6-19-16-26-11-10-21(19)24/h1-3,5-6,8-11,15-16H,4,7,12-14,17H2,(H,27,30)
• InChIKey: GZTPVASYCDALKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.16503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.36206
• LogD (pH = 7.4): 3.4495986
• Log P: 3.450787
• 摩尔折射率: 122.7779 cm^3
• 极化性: 47.006203 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.55
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7