{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amine

• ChemBase编号: 597928
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nc(on1)CNCc1nc2c(c(n1)C)CCCC2)c1occc1
• Canonical SMILES: Cc1nc(CNCc2onc(n2)c2ccco2)nc2c1CCCC2
• InChI: InChI=1S/C17H19N5O2/c1-11-12-5-2-3-6-13(12)20-15(19-11)9-18-10-16-21-17(22-24-16)14-7-4-8-23-14/h4,7-8,18H,2-3,5-6,9-10H2,1H3
• InChIKey: HYFYMISSFPZLBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amine
• 别名: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.596789
• LogD (pH = 7.4): 2.6647742
• Log P: 2.6657135
• 摩尔折射率: 99.4886 cm^3
• 极化性: 33.87405 Å^3
• 极化表面积: 89.87 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: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.52
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5