1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-methylpiperidine

• ChemBase编号: 774490
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1CCC(CC1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C19H24N2O4/c1-13-6-8-21(9-7-13)19(22)15-11-25-18(20-15)12-24-16-5-4-14(2)10-17(16)23-3/h4-5,10-11,13H,6-9,12H2,1-3H3
• InChIKey: RSIULSRHJMDSTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7320836
• LogD (pH = 7.4): 2.7320836
• Log P: 2.7320836
• 摩尔折射率: 93.865 cm^3
• 极化性: 35.889603 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.81
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4