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

• ChemBase编号: 711472
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: c12c(noc1CCN(C2)Cc1nc2c(n1C)cccc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H19ClN4O/c1-25-18-5-3-2-4-17(18)23-20(25)13-26-11-10-19-16(12-26)21(24-27-19)14-6-8-15(22)9-7-14/h2-9H,10-13H2,1H3
• InChIKey: AGBQTLGNYSXSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1,3-benzodiazole
• 别名: 3-(4-chlorophenyl)-5-[(1-methyl-1H-benzimidazol-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): 2.8022227
• LogD (pH = 7.4): 3.887567
• Log P: 3.9550703
• 摩尔折射率: 106.656 cm^3
• 极化性: 42.898163 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.48
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3