2-methyl-5-({3-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine

• ChemBase编号: 675914
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)C)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H21N3O4/c1-14-4-3-5-16(8-14)27-19-11-24(12-19)21(25)20-9-18(28-23-20)13-26-17-7-6-15(2)22-10-17/h3-10,19H,11-13H2,1-2H3
• InChIKey: FDKLJAZCRCEFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC传统名: 2-methyl-5-({3-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• 别名: 2-methyl-5-[(3-{[3-(3-methylphenoxy)azetidin-1-yl]carbonyl}isoxazol-5-yl)methoxy]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2591355
• LogD (pH = 7.4): 2.4644108
• Log P: 2.4678478
• 摩尔折射率: 102.6823 cm^3
• 极化性: 38.992977 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.84
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6