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

• ChemBase编号: 325827
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c12c(noc1CCN(C2)Cc1n(ccn1)C(C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)Cc1nccn1C(C)C
• InChI: InChI=1S/C19H21ClN4O/c1-13(2)24-10-8-21-18(24)12-23-9-7-17-16(11-23)19(22-25-17)14-3-5-15(20)6-4-14/h3-6,8,10,13H,7,9,11-12H2,1-2H3
• InChIKey: YIZISXGVHYSRHP-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-(propan-2-yl)-1H-imidazole
• IUPAC传统名: 2-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-isopropylimidazole
• 别名: 3-(4-chlorophenyl)-5-[(1-isopropyl-1H-imidazol-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): 2.3559449
• LogD (pH = 7.4): 3.2703292
• Log P: 3.323725
• 摩尔折射率: 99.8677 cm^3
• 极化性: 39.05697 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.29
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4