N-(isoquinolin-5-ylmethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 425386
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c1(noc(c1)C)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C16H15N3O2/c1-11-8-15(18-21-11)16(20)19(2)10-13-5-3-4-12-9-17-7-6-14(12)13/h3-9H,10H2,1-2H3
• InChIKey: YKLAOUGARSUHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N,5-dimethyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6079161
• LogD (pH = 7.4): 1.7158539
• Log P: 1.7174728
• 摩尔折射率: 80.0554 cm^3
• 极化性: 30.795753 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.79
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3