1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine

• ChemBase编号: 746327
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c12c(noc2CCN(C1)C(=O)C1(N)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c25-24(13-7-14-24)23(28)27-15-12-20-19(16-27)22(26-29-20)21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,21H,7,12-16,25H2
• InChIKey: MKCYYXOQXZHORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine
• IUPAC传统名: 1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclobutan-1-amine
• 别名: (1-{[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}cyclobutyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37519348
• LogD (pH = 7.4): 1.9603021
• Log P: 3.0939212
• 摩尔折射率: 112.806 cm^3
• 极化性: 43.25812 Å^3
• 极化表面积: 72.36 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: 2.78
• LOG S: -4.4
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4