{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 598031
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(oc(c1CN(Cc1n(cnn1)CCC)C)C)c1occc1
• Canonical SMILES: CCCn1cnnc1CN(Cc1nc(oc1C)c1ccco1)C
• InChI: InChI=1S/C16H21N5O2/c1-4-7-21-11-17-19-15(21)10-20(3)9-13-12(2)23-16(18-13)14-6-5-8-22-14/h5-6,8,11H,4,7,9-10H2,1-3H3
• InChIKey: REAMUYIEPXRQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8905262
• LogD (pH = 7.4): 1.0419912
• Log P: 1.0443084
• 摩尔折射率: 98.71 cm^3
• 极化性: 33.263443 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.13
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 7