1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpiperidin-4-amine

• ChemBase编号: 750353
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)NC)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CNC1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H29N3O2/c1-13-14(2)19(24-5)7-6-17(13)20-22-18(15(3)25-20)12-23-10-8-16(21-4)9-11-23/h6-7,16,21H,8-12H2,1-5H3
• InChIKey: ITVSHCSBWQQOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpiperidin-4-amine
• IUPAC传统名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpiperidin-4-amine
• 别名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3697603
• LogD (pH = 7.4): -0.26421675
• Log P: 2.6752672
• 摩尔折射率: 111.7412 cm^3
• 极化性: 39.612267 Å^3
• 极化表面积: 50.53 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: 1
• Log P: 3.28
• LOG S: -3.5
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 5