{3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-oxopropyl}urea

• ChemBase编号: 826859
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(noc1CCN(C2)C(=O)CCNC(=O)N)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)NCCC(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c21-20(26)22-10-8-18(25)24-11-9-17-16(12-24)19(23-27-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2,(H3,21,22,26)
• InChIKey: IBEPKMQXYRNSDC-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]-3-oxopropyl}urea
• IUPAC传统名: 3-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-oxopropylurea
• 别名: N-{3-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-3-oxopropyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.811682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0580066
• LogD (pH = 7.4): 1.0580069
• Log P: 1.0580069
• 摩尔折射率: 101.0054 cm^3
• 极化性: 40.478783 Å^3
• 极化表面积: 101.46 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: 2
• Log P: 1.17
• LOG S: -2.86
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4