3-(diphenylmethyl)-N-ethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 607820
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(noc2CCN(C1)C(=O)NCC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-2-23-22(26)25-14-13-19-18(15-25)21(24-27-19)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,2,13-15H2,1H3,(H,23,26)
• InChIKey: TXBTTYSJKQJNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N-ethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N-ethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• 别名: 3-(diphenylmethyl)-N-ethyl-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.792955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1267087
• LogD (pH = 7.4): 3.1267092
• Log P: 3.1267092
• 摩尔折射率: 105.9163 cm^3
• 极化性: 39.910038 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.8
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3