2-{1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 413144
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C22H23N3O4/c1-15-8-9-19(20(12-15)27-2)28-14-21-24-17(13-29-21)22(26)25-11-5-7-18(25)16-6-3-4-10-23-16/h3-4,6,8-10,12-13,18H,5,7,11,14H2,1-2H3
• InChIKey: CVYUHOLKBBVATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• 别名: 2-[1-({2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-pyrrolidinyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.786463
• LogD (pH = 7.4): 2.800542
• Log P: 2.8007247
• 摩尔折射率: 106.3942 cm^3
• 极化性: 40.894924 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: 1.92
• LOG S: -4.29
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5