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

• ChemBase编号: 591421
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: c12c(noc1CCN(C2)Cc1sc(cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(s1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N2O3S/c1-12-2-4-14(25-12)9-21-7-6-16-15(10-21)19(20-24-16)13-3-5-17-18(8-13)23-11-22-17/h2-5,8H,6-7,9-11H2,1H3
• InChIKey: COJANRBKMPAFOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4564055
• LogD (pH = 7.4): 3.2233613
• Log P: 3.9499006
• 摩尔折射率: 96.4301 cm^3
• 极化性: 37.810966 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.12
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3