2,6-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-3-carboxamide

• ChemBase编号: 357832
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(C(=O)N(Cc2ncoc2)Cc2ncoc2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C20H18N4O3/c1-13-3-4-19-15(5-13)6-18(14(2)23-19)20(25)24(7-16-9-26-11-21-16)8-17-10-27-12-22-17/h3-6,9-12H,7-8H2,1-2H3
• InChIKey: QVCYBFTZGFCDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)quinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5541087
• LogD (pH = 7.4): 1.5691618
• Log P: 1.5693573
• 摩尔折射率: 98.0834 cm^3
• 极化性: 38.13082 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5