methyl[(2-phenyl-1,3-oxazol-4-yl)methyl][1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 387321
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1c(occ1CN(C(c1cnccc1)C)C)c1ccccc1
• Canonical SMILES: CC(N(Cc1coc(n1)c1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C18H19N3O/c1-14(16-9-6-10-19-11-16)21(2)12-17-13-22-18(20-17)15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3
• InChIKey: GTDWRBQYQCARBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-phenyl-1,3-oxazol-4-yl)methyl][1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: methyl[(2-phenyl-1,3-oxazol-4-yl)methyl][1-(pyridin-3-yl)ethyl]amine
• 别名: N-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.401001
• LogD (pH = 7.4): 2.7477489
• Log P: 2.8861518
• 摩尔折射率: 96.764 cm^3
• 极化性: 34.192566 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: 2.84
• LOG S: -1.46
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5