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

• ChemBase编号: 572936
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)CCn1cccn1
• InChI: InChI=1S/C21H21N5O3/c1-2-25(11-12-26-10-4-8-23-26)21(27)19-13-17(29-24-19)15-28-20-6-3-5-16-14-22-9-7-18(16)20/h3-10,13-14H,2,11-12,15H2,1H3
• InChIKey: VZWMNTQOTRGIPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 1.97
• LOG S: -4.05
• 极化表面积: 86.28 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.824555
• LogD (pH = 7.4): 1.866068
• Log P: 1.8666302
• 摩尔折射率: 118.9874 cm^3
• 极化性: 41.643085 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 8