6-[3-(7-cyclobutanecarbonyl-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 604943
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(nc(c2[nH]c(=O)ccc2)on1)c1c2c(CN(C(=O)C3CCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1cccc(=O)[nH]1)C)C1CCC1
• InChI: InChI=1S/C21H21N5O3/c1-12-18(19-24-20(29-25-19)16-6-3-7-17(27)23-16)15-8-9-26(11-14(15)10-22-12)21(28)13-4-2-5-13/h3,6-7,10,13H,2,4-5,8-9,11H2,1H3,(H,23,27)
• InChIKey: CQEZUYDZFITICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(7-cyclobutanecarbonyl-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-[3-(7-cyclobutanecarbonyl-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
• 别名: 6-{3-[7-(cyclobutylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.086904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1213695
• LogD (pH = 7.4): 1.1435758
• Log P: 1.1446929
• 摩尔折射率: 119.7911 cm^3
• 极化性: 40.37126 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.99
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3