N-methyl-3-(propan-2-yl)-N-(quinoxalin-2-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 836251
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1onc(c1)C(C)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H18N4O2/c1-11(2)15-8-16(23-20-15)17(22)21(3)10-12-9-18-13-6-4-5-7-14(13)19-12/h4-9,11H,10H2,1-3H3
• InChIKey: ARLHZTSJOSVWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(propan-2-yl)-N-(quinoxalin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-methyl-N-(quinoxalin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-methyl-N-(2-quinoxalinylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0624254
• LogD (pH = 7.4): 2.0624542
• Log P: 2.0624547
• 摩尔折射率: 85.525 cm^3
• 极化性: 33.59599 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.02
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4