2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-cyclopropylacetamide

• ChemBase编号: 436377
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: c12c(noc1CCN(C2)CC(=O)NC1CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(NC1CC1)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN3O2/c18-12-3-1-11(2-4-12)17-14-9-21(8-7-15(14)23-20-17)10-16(22)19-13-5-6-13/h1-4,13H,5-10H2,(H,19,22)
• InChIKey: QCJIKZMQJLJSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-cyclopropylacetamide
• IUPAC传统名: 2-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-cyclopropylacetamide
• 别名: 2-[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-cyclopropylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85917056
• LogD (pH = 7.4): 1.941324
• Log P: 2.0077777
• 摩尔折射率: 88.9239 cm^3
• 极化性: 35.058136 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.639828

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.33
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4