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

• ChemBase编号: 820687
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c12c(noc2CCN(C1)C(C(=O)N1CCCC1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H22ClN3O2/c1-13(19(24)22-9-2-3-10-22)23-11-8-17-16(12-23)18(21-25-17)14-4-6-15(20)7-5-14/h4-7,13H,2-3,8-12H2,1H3
• InChIKey: FGNDXLZHFHDSBE-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]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-(4-chlorophenyl)-5-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1522902
• LogD (pH = 7.4): 2.569964
• Log P: 2.740451
• 摩尔折射率: 98.6443 cm^3
• 极化性: 38.73756 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.12
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3