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

• ChemBase编号: 543900
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)CN)c1c(ccc(c1)OC)OC
• Canonical SMILES: NCC1CCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C18H25N3O3/c1-12-16(11-21-7-6-13(9-19)10-21)20-18(24-12)15-8-14(22-2)4-5-17(15)23-3/h4-5,8,13H,6-7,9-11,19H2,1-3H3
• InChIKey: IAKMKSOJRMIERR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.674803
• LogD (pH = 7.4): -1.7168438
• Log P: 1.1157615
• 摩尔折射率: 103.4656 cm^3
• 极化性: 36.75755 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.1
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6