4-{[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 482883
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c12c(noc1CCN(C2)Cc1ccncc1)c1cc2c(OCO2)cc1
• Canonical SMILES: n1ccc(cc1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O3/c1-2-17-18(24-12-23-17)9-14(1)19-15-11-22(8-5-16(15)25-21-19)10-13-3-6-20-7-4-13/h1-4,6-7,9H,5,8,10-12H2
• InChIKey: KYALFLSHORQUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 4-{[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(4-pyridinylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29479563
• LogD (pH = 7.4): 1.8818227
• Log P: 2.173486
• 摩尔折射率: 92.327 cm^3
• 极化性: 36.496418 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.59
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3