(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine

• ChemBase编号: 352141
• 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)CN1CC(CN)CCC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: NCC1CCCN(C1)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C20H29N3O2/c1-13-9-19(24-4)14(2)8-17(13)20-22-18(15(3)25-20)12-23-7-5-6-16(10-21)11-23/h8-9,16H,5-7,10-12,21H2,1-4H3
• InChIKey: KDFATRGVFVRQMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0358377
• LogD (pH = 7.4): -0.08418324
• Log P: 2.7448442
• 摩尔折射率: 111.6858 cm^3
• 极化性: 39.612072 Å^3
• 极化表面积: 64.52 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: 64.52 Å^2
• 可自由旋转的化学键: 5