6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 755764
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)c3cc(no3)C(C)C)CC2)cnc1C
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H21N5O3/c1-10(2)15-7-16(27-22-15)19(25)24-6-5-14-13(9-24)8-20-11(3)17(14)18-21-12(4)26-23-18/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: RDXVDXXFGZVEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(3-isopropyl-1,2-oxazole-5-carbonyl)-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-[(3-isopropyl-5-isoxazolyl)carbonyl]-6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-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): 2.0322075
• LogD (pH = 7.4): 2.055404
• Log P: 2.0557084
• 摩尔折射率: 110.8669 cm^3
• 极化性: 37.059467 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: 1.29
• LOG S: -2.98
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3