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

• ChemBase编号: 759776
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1cnccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)CCc1cccnc1
• InChI: InChI=1S/C21H19N3O4/c25-20(6-3-14-2-1-8-22-11-14)24-9-7-17-16(12-24)21(23-28-17)15-4-5-18-19(10-15)27-13-26-18/h1-2,4-5,8,10-11H,3,6-7,9,12-13H2
• InChIKey: FFDSBQNNELFCRA-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]-3-(pyridin-3-yl)propan-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]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[3-(3-pyridinyl)propanoyl]-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): 1.8629037
• LogD (pH = 7.4): 1.9534935
• Log P: 1.9548157
• 摩尔折射率: 101.3085 cm^3
• 极化性: 39.946865 Å^3
• 极化表面积: 77.69 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: 0.72
• LOG S: -2.82
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4