4-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-(propan-2-yl)-1,3-oxazole

• ChemBase编号: 349107
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(=O)N2Cc3c(noc3CC2)c2cc(OC)ccc2)c(ocn1)C(C)C
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C20H21N3O4/c1-12(2)19-18(21-11-26-19)20(24)23-8-7-16-15(10-23)17(22-27-16)13-5-4-6-14(9-13)25-3/h4-6,9,11-12H,7-8,10H2,1-3H3
• InChIKey: IRROWSNCEOWZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-(propan-2-yl)-1,3-oxazole
• IUPAC传统名: 5-isopropyl-4-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,3-oxazole
• 别名: 5-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3816473
• LogD (pH = 7.4): 2.3816476
• Log P: 2.3816476
• 摩尔折射率: 99.992 cm^3
• 极化性: 38.448727 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.55
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 4