ethyl 2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]amino}acetate

• ChemBase编号: 399308
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c12c(noc2CCN(C1)C(=O)NCC(=O)OCC)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C18H21N3O5/c1-3-25-16(22)10-19-18(23)21-8-7-15-14(11-21)17(20-26-15)12-5-4-6-13(9-12)24-2/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: WMZMELUDLSOPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonylamino]acetate
• 别名: ethyl N-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}glycinate

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.61
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.9834905
• LogD (pH = 7.4): 0.9834907
• Log P: 0.98349077
• 摩尔折射率: 94.0145 cm^3
• 极化性: 36.922665 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.166333
• 质子受体: 4