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

• ChemBase编号: 490597
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(C(=O)N(C(c2ncccc2)C)C)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C(c1ccccn1)C
• InChI: InChI=1S/C22H20N4O3/c1-15(19-7-3-4-10-24-19)26(2)22(27)20-12-17(29-25-20)14-28-21-8-5-6-16-13-23-11-9-18(16)21/h3-13,15H,14H2,1-2H3
• InChIKey: YVITZQVZIADYBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.380813
• LogD (pH = 7.4): 2.4365315
• Log P: 2.437278
• 摩尔折射率: 107.6738 cm^3
• 极化性: 42.086666 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -4.16
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6