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

• ChemBase编号: 442729
• 分子式: C26H25N3O
• 平均质量: 395.4962
• 单一同位素质量: 395.19976244
• SMILES: c12c(noc1CCN(C2)Cc1ncccc1C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1cccnc1CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H25N3O/c1-19-9-8-15-27-23(19)18-29-16-14-24-22(17-29)26(28-30-24)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-13,15,25H,14,16-18H2,1H3
• InChIKey: URCNWLQMVAZEDC-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]methyl}-3-methylpyridine
• IUPAC传统名: 2-{[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-methylpyridine
• 别名: 3-(diphenylmethyl)-5-[(3-methylpyridin-2-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.811422
• LogD (pH = 7.4): 4.713773
• Log P: 4.7545705
• 摩尔折射率: 120.2978 cm^3
• 极化性: 45.82383 Å^3
• 极化表面积: 42.16 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: 3.9
• LOG S: -3.11
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5