4-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 512987
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H21N5O4/c1-12-20-15(27-21-12)9-13-4-7-22(8-5-13)16(24)10-23-17(25)11-26-14-3-2-6-19-18(14)23/h2-3,6,13H,4-5,7-11H2,1H3
• InChIKey: RURQCMFZFHYAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-(2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.224073
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.20965661
• LogD (pH = 7.4): 0.20991768
• Log P: 0.209921
• 摩尔折射率: 95.8503 cm^3
• 极化性: 35.9916 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.96
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 4