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

• ChemBase编号: 729011
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(noc2CCN(C(=O)C2CN(CC2)CC)C1)c1cc(OC)ccc1
• Canonical SMILES: CCN1CCC(C1)C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O3/c1-3-22-9-7-15(12-22)20(24)23-10-8-18-17(13-23)19(21-26-18)14-5-4-6-16(11-14)25-2/h4-6,11,15H,3,7-10,12-13H2,1-2H3
• InChIKey: MTOBULYULFOAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC传统名: 1-ethyl-3-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• 别名: 5-[(1-ethylpyrrolidin-3-yl)carbonyl]-3-(3-methoxyphenyl)-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): -1.6571915
• LogD (pH = 7.4): -0.22746764
• Log P: 1.6674474
• 摩尔折射率: 100.5587 cm^3
• 极化性: 39.467205 Å^3
• 极化表面积: 58.81 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: 1.58
• LOG S: -3.14
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4