methyl[(6-methylpyridin-2-yl)methyl][(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 591445
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1c(cc(o1)CN(Cc1nc(ccc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1cccc(n1)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-14-7-6-10-16(19-14)12-21(2)13-17-11-18(20-22-17)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3
• InChIKey: MRUXMZCUHNTYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(6-methylpyridin-2-yl)methyl][(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: methyl[(6-methylpyridin-2-yl)methyl][(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: N-methyl-1-(6-methyl-2-pyridinyl)-N-[(3-phenyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8482546
• LogD (pH = 7.4): 2.892557
• Log P: 2.9519076
• 摩尔折射率: 87.2094 cm^3
• 极化性: 34.815388 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: 2.28
• LOG S: -0.98
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5