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

• ChemBase编号: 580780
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c12c(noc1CCN(C2)CC(=O)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H18N2O3/c1-23-18(22)12-21-10-9-17-16(11-21)19(20-24-17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8H,9-12H2,1H3
• InChIKey: JLBFAAYTNZZBSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0713027
• LogD (pH = 7.4): 2.6414814
• Log P: 2.656806
• 摩尔折射率: 91.4083 cm^3
• 极化性: 37.327393 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.11
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4