[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 705103
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(onc(c1)CC)CN(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C17H19N3O/c1-3-14-10-15(21-19-14)12-20(2)11-13-8-9-18-17-7-5-4-6-16(13)17/h4-10H,3,11-12H2,1-2H3
• InChIKey: VHZYRAGTRHRUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-methyl-N-(quinolin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6712894
• LogD (pH = 7.4): 2.3945076
• Log P: 2.9132228
• 摩尔折射率: 83.6725 cm^3
• 极化性: 33.200275 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5