2-methyl-N-{2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}propanamide

• ChemBase编号: 412546
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(noc1CCN(C2)C(=O)CNC(=O)C(C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-14(2)22(27)23-12-20(26)25-11-10-19-18(13-25)21(24-28-19)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,14H,10-13H2,1-2H3,(H,23,27)
• InChIKey: NLQYYEKNVLTDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}propanamide
• 别名: 2-methyl-N-{2-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.76908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3980615
• LogD (pH = 7.4): 2.39806
• Log P: 2.3980618
• 摩尔折射率: 106.8307 cm^3
• 极化性: 43.039276 Å^3
• 极化表面积: 75.44 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: 2.51
• LOG S: -4.09
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4