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

• ChemBase编号: 408971
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(=O)N(C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C18H20ClN3O3/c1-21(2)16(23)7-8-17(24)22-10-9-15-14(11-22)18(20-25-15)12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3
• InChIKey: XPVBCWDVPZSNHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3396628
• LogD (pH = 7.4): 1.3396631
• Log P: 1.3396631
• 摩尔折射率: 95.6893 cm^3
• 极化性: 37.404465 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.77
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4