methyl[(1-propyl-1H-imidazol-2-yl)methyl]{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 448858
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(cc(o1)CN(Cc1n(ccn1)CCC)C)c1cnccc1
• Canonical SMILES: CCCn1ccnc1CN(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H21N5O/c1-3-8-22-9-7-19-17(22)13-21(2)12-15-10-16(20-23-15)14-5-4-6-18-11-14/h4-7,9-11H,3,8,12-13H2,1-2H3
• InChIKey: VIPAPIWHSBKYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-propyl-1H-imidazol-2-yl)methyl]{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-propylimidazol-2-yl)methyl]{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(1-propyl-1H-imidazol-2-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9201569
• LogD (pH = 7.4): 1.7605166
• Log P: 1.7967683
• 摩尔折射率: 89.5912 cm^3
• 极化性: 35.27231 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.47
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7