N-cyclopropyl-2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide

• ChemBase编号: 793166
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c12c(noc2CCN(C1)C(C(=O)NC1CC1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C)NC1CC1
• InChI: InChI=1S/C25H27N3O2/c1-17(25(29)26-20-12-13-20)28-15-14-22-21(16-28)24(27-30-22)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,23H,12-16H2,1H3,(H,26,29)
• InChIKey: UDRVTBMFOKWULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-cyclopropyl-2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• 别名: N-cyclopropyl-2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.791076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6681082
• LogD (pH = 7.4): 3.5441582
• Log P: 3.5819218
• 摩尔折射率: 117.8317 cm^3
• 极化性: 45.024166 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.33
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6