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

• ChemBase编号: 839589
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)CN)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: NCC1CCN(C1)Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C21H25N3O2/c1-14-19(13-24-10-9-15(11-22)12-24)23-21(26-14)18-7-8-20(25-2)17-6-4-3-5-16(17)18/h3-8,15H,9-13,22H2,1-2H3
• InChIKey: YEARWIUHNOJCKN-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-yl)methanamine
• IUPAC传统名: (1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7278702
• LogD (pH = 7.4): -0.6718286
• Log P: 2.2629094
• 摩尔折射率: 113.4526 cm^3
• 极化性: 41.795727 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: 3.2
• LOG S: -3.49
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5