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

• ChemBase编号: 676574
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCCc1ncccc1C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCCc1ncccc1C
• InChI: InChI=1S/C22H20N4O3/c1-15-4-3-9-24-18(15)8-11-25-22(27)19-13-29-21(26-19)14-28-20-6-2-5-16-12-23-10-7-17(16)20/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,25,27)
• InChIKey: IEFGYBKIYUHSFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-[2-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(5-isoquinolinyloxy)methyl]-N-[2-(3-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9529601
• LogD (pH = 7.4): 2.1232724
• Log P: 2.1257832
• 摩尔折射率: 106.7407 cm^3
• 极化性: 42.007774 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: 2.42
• LOG S: -5.21
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7