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

• ChemBase编号: 770940
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c12c(noc1CCN(C2)C(=O)CNC(=O)N)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H18N4O3/c20-19(25)21-10-17(24)23-9-8-16-15(11-23)18(22-26-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11H2,(H3,20,21,25)
• InChIKey: XBJCCTMFCNYJHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethylurea
• 别名: N-{2-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.548013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82099396
• LogD (pH = 7.4): 0.82099414
• Log P: 0.82099414
• 摩尔折射率: 96.306 cm^3
• 极化性: 38.635544 Å^3
• 极化表面积: 101.46 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: 2
• Log P: 1.06
• LOG S: -2.66
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3