6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 600708
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(c(c3nc(on3)C)c(nc2)C)CC1
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H21N5O3/c1-11-17(19-22-12(2)27-24-19)14-7-8-25(10-13(14)9-21-11)20(26)18-15-5-3-4-6-16(15)28-23-18/h9H,3-8,10H2,1-2H3
• InChIKey: WMQLFZVIVCCWRM-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-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 2.25668
• LogD (pH = 7.4): 2.2798762
• Log P: 2.2801805
• 摩尔折射率: 114.3382 cm^3
• 极化性: 38.103 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.99
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 2