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

• ChemBase编号: 393304
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(noc2CCN(C1)C(C(=O)N(C)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C)N(C)C
• InChI: InChI=1S/C24H27N3O2/c1-17(24(28)26(2)3)27-15-14-21-20(16-27)23(25-29-21)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,22H,14-16H2,1-3H3
• InChIKey: GYHOKEZEAWUPHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3364992
• LogD (pH = 7.4): 3.2928927
• Log P: 3.3400335
• 摩尔折射率: 115.5172 cm^3
• 极化性: 43.912495 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: 3.18
• LOG S: -4.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5