1-{5-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one

• ChemBase编号: 654988
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(c2c(onc2CC)C)on1)c1c2c(CN(C(=O)C)CC2)cnc1C
• Canonical SMILES: CCc1noc(c1c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C19H21N5O3/c1-5-15-17(11(3)26-22-15)19-21-18(23-27-19)16-10(2)20-8-13-9-24(12(4)25)7-6-14(13)16/h8H,5-7,9H2,1-4H3
• InChIKey: OPDXAOXTQPIJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-acetyl-5-[5-(3-ethyl-5-methyl-4-isoxazolyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8903198
• LogD (pH = 7.4): 1.9133523
• Log P: 1.9136544
• 摩尔折射率: 121.555 cm^3
• 极化性: 37.94624 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.82
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3