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

• ChemBase编号: 742976
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(CC(=O)N2CCC(Cc3nc(on3)C)CC2)C(=O)COc2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H22N4O4/c1-13-20-17(21-27-13)10-14-6-8-22(9-7-14)18(24)11-23-15-4-2-3-5-16(15)26-12-19(23)25/h2-5,14H,6-12H2,1H3
• InChIKey: AXLMSQUKJRDJNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.278128
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81731266
• LogD (pH = 7.4): 0.817313
• Log P: 0.817313
• 摩尔折射率: 97.6937 cm^3
• 极化性: 36.83859 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.04
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4