3-(2H-1,3-benzodioxol-5-yl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 544697
• 分子式: C19H18N2O6
• 平均质量: 370.35602
• 单一同位素质量: 370.11648631
• SMILES: c12c(noc2CCN(C(=O)C2=C(OCCO2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N2O6/c1-11-18(24-7-6-23-11)19(22)21-5-4-14-13(9-21)17(20-27-14)12-2-3-15-16(8-12)26-10-25-15/h2-3,8H,4-7,9-10H2,1H3
• InChIKey: PGPCOPIVDWDOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.66727126
• LogD (pH = 7.4): 0.6672717
• Log P: 0.66727173
• 摩尔折射率: 96.0878 cm^3
• 极化性: 37.238586 Å^3
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.5
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 2