2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 613056
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c12c(noc1CCN(C2)c1cc(C(=O)NC(C)C)ccn1)c1cc(F)ccc1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCc2c(C1)c(no2)c1cccc(c1)F)C
• InChI: InChI=1S/C21H21FN4O2/c1-13(2)24-21(27)15-6-8-23-19(11-15)26-9-7-18-17(12-26)20(25-28-18)14-4-3-5-16(22)10-14/h3-6,8,10-11,13H,7,9,12H2,1-2H3,(H,24,27)
• InChIKey: FLVQGIAGHMTXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-isopropylpyridine-4-carboxamide
• 别名: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.414841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2474077
• LogD (pH = 7.4): 3.3010268
• Log P: 3.3017585
• 摩尔折射率: 106.1184 cm^3
• 极化性: 39.831947 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.23
• LOG S: -3.48
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4