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

• ChemBase编号: 471087
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)N)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC(C1)N
• InChI: InChI=1S/C18H25N3O2/c1-11-12(2)17(22-4)6-5-15(11)18-20-16(13(3)23-18)10-21-8-7-14(19)9-21/h5-6,14H,7-10,19H2,1-4H3
• InChIKey: OCUNSMGYRRPFSZ-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}pyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine
• 别名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-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): -1.1485544
• LogD (pH = 7.4): 0.034363594
• Log P: 2.182727
• 摩尔折射率: 102.1012 cm^3
• 极化性: 35.92451 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: 2.71
• LOG S: -2.81
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4