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

• ChemBase编号: 430980
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1c(occ1CN(CCc1ccncc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1coc(n1)c1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C18H19N3O/c1-21(12-9-15-7-10-19-11-8-15)13-17-14-22-18(20-17)16-5-3-2-4-6-16/h2-8,10-11,14H,9,12-13H2,1H3
• InChIKey: RZPWOZQJHCFDDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28828576
• LogD (pH = 7.4): 2.190487
• Log P: 2.758238
• 摩尔折射率: 97.1002 cm^3
• 极化性: 34.11547 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -1.36
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6