1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 318783
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: C1(C(=O)N2Cc3c(noc3CC2)c2c3c(ccc2)cccc3)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c22-19(25)21(9-10-21)20(26)24-11-8-17-16(12-24)18(23-27-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2,(H2,22,25)
• InChIKey: KHOAZPKNPUFCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.587109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9803833
• LogD (pH = 7.4): 1.9803834
• Log P: 1.9803834
• 摩尔折射率: 100.2654 cm^3
• 极化性: 40.460655 Å^3
• 极化表面积: 89.43 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.86
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 3