5-[(isoquinolin-5-yloxy)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 430908
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1cccc2c1ccnc2)Cc1cccnc1
• InChI: InChI=1S/C22H20N4O3/c1-15(10-16-4-3-8-23-12-16)25-22(27)20-11-18(29-26-20)14-28-21-6-2-5-17-13-24-9-7-19(17)21/h2-9,11-13,15H,10,14H2,1H3,(H,25,27)
• InChIKey: QMMYHSZPEKPCHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(5-isoquinolinyloxy)methyl]-N-[1-methyl-2-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.301165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1361117
• LogD (pH = 7.4): 2.266737
• Log P: 2.2686021
• 摩尔折射率: 107.9792 cm^3
• 极化性: 42.088104 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 2.3
• LOG S: -4.88
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7