5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 835107
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)Cc1cnccn1
• InChI: InChI=1S/C20H17N5O3/c1-25(12-15-11-22-7-8-23-15)20(26)18-9-16(28-24-18)13-27-19-4-2-3-14-10-21-6-5-17(14)19/h2-11H,12-13H2,1H3
• InChIKey: SSYFZCZHESOLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(5-isoquinolinyloxy)methyl]-N-methyl-N-(2-pyrazinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6088961
• LogD (pH = 7.4): 0.6502809
• Log P: 0.6508414
• 摩尔折射率: 101.023 cm^3
• 极化性: 39.359245 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.86
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 6