5-(2,3-dimethoxybenzoyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 357690
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c12c(noc2CCN(C(=O)c2c(c(OC)ccc2)OC)C1)c1cc(F)ccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C21H19FN2O4/c1-26-18-8-4-7-15(20(18)27-2)21(25)24-10-9-17-16(12-24)19(23-28-17)13-5-3-6-14(22)11-13/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: IIYDOHMTCXZSCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dimethoxybenzoyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(2,3-dimethoxybenzoyl)-3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2,3-dimethoxybenzoyl)-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9518797
• LogD (pH = 7.4): 2.95188
• Log P: 2.95188
• 摩尔折射率: 102.1889 cm^3
• 极化性: 39.19545 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.17
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4