1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 636515
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c12c(noc2CCN(C(=O)C(N2CCCC2)CC)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C21H25N3O4/c1-2-16(23-8-3-4-9-23)21(25)24-10-7-17-15(12-24)20(22-28-17)14-5-6-18-19(11-14)27-13-26-18/h5-6,11,16H,2-4,7-10,12-13H2,1H3
• InChIKey: KCFNDRRRIPDVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-1-yl)butan-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(2-pyrrolidin-1-ylbutanoyl)-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): -0.5073053
• LogD (pH = 7.4): 1.2579693
• Log P: 2.2821622
• 摩尔折射率: 104.1304 cm^3
• 极化性: 41.257637 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.18
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4