1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 832824
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)N)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCC(C1)N
• InChI: InChI=1S/C20H23N3O2/c1-13-18(12-23-10-9-14(21)11-23)22-20(25-13)17-7-8-19(24-2)16-6-4-3-5-15(16)17/h3-8,14H,9-12,21H2,1-2H3
• InChIKey: MUCOILYGHAHIKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2524463
• LogD (pH = 7.4): -0.0066963322
• Log P: 2.145361
• 摩尔折射率: 108.469 cm^3
• 极化性: 39.94936 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.24
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4