{2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}dimethylamine

• ChemBase编号: 823182
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c12c(noc1CCN(C2)CCN(C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(CCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H27N3O/c1-25(2)15-16-26-14-13-21-20(17-26)23(24-27-21)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,22H,13-17H2,1-2H3
• InChIKey: CAIMSAAOBWKJKG-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]ethyl}dimethylamine
• IUPAC传统名: {2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}dimethylamine
• 别名: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39263552
• LogD (pH = 7.4): 1.9438065
• Log P: 3.671521
• 摩尔折射率: 111.3422 cm^3
• 极化性: 42.416664 Å^3
• 极化表面积: 32.51 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: 0
• Log P: 3.71
• LOG S: -4.0
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6