3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide

• ChemBase编号: 728933
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12c(noc1CCN(C2)CCC(=O)N)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)CCN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c20-18(23)9-11-22-10-8-17-16(12-22)19(21-24-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2,(H2,20,23)
• InChIKey: YQDQUQHYIUWJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: 3-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• 别名: 3-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.009195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91246647
• LogD (pH = 7.4): 0.84307504
• Log P: 1.940982
• 摩尔折射率: 93.1608 cm^3
• 极化性: 37.786133 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.57
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4