1-{5-[5-(3-ethyl-1,2-oxazol-5-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: 607707
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc(c2onc(c2)CC)on1)c1c2c(CN(C(=O)C)CC2)cnc1C
• Canonical SMILES: CCc1noc(c1)c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C18H19N5O3/c1-4-13-7-15(25-21-13)18-20-17(22-26-18)16-10(2)19-8-12-9-23(11(3)24)6-5-14(12)16/h7-8H,4-6,9H2,1-3H3
• InChIKey: HHTZYUCKCNOFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[5-(3-ethyl-1,2-oxazol-5-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-1,2-oxazol-5-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-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): 1.6094985
• LogD (pH = 7.4): 1.6324558
• Log P: 1.6327571
• 摩尔折射率: 116.2828 cm^3
• 极化性: 36.196148 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: 0.11
• LOG S: -3.18
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3