N-methyl-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 678721
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(noc1CCN(C2)CC(=O)N(C(C)C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(N(C(=O)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C)C
• InChI: InChI=1S/C24H27N3O2/c1-17(2)26(3)23(28)16-27-14-13-22-21(15-27)24(25-29-22)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3
• InChIKey: HZJDLPZNBYIEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• 别名: 2-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1566749
• LogD (pH = 7.4): 3.460048
• Log P: 3.582453
• 摩尔折射率: 116.1082 cm^3
• 极化性: 46.780537 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.94
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5