1-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 564832
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H16N4O4/c1-22-17-5-3-2-4-13(17)6-16(18(22)24)19(25)23(7-14-9-26-11-20-14)8-15-10-27-12-21-15/h2-6,9-12H,7-8H2,1H3
• InChIKey: VYHPSXWDANVUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-2-oxoquinoline-3-carboxamide
• 别名: 1-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18453172
• LogD (pH = 7.4): 0.18453377
• Log P: 0.1845338
• 摩尔折射率: 95.6846 cm^3
• 极化性: 35.93469 Å^3
• 极化表面积: 92.68 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: -0.13
• LOG S: -3.06
• 极化表面积: 94.37 Å^2
• 可自由旋转的化学键: 5