3-[4-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenyl]prop-2-yn-1-ol

• ChemBase编号: 794708
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: n1c(cc(o1)C)CN(Cc1ccc(C#CCO)cc1)C
• Canonical SMILES: OCC#Cc1ccc(cc1)CN(Cc1noc(c1)C)C
• InChI: InChI=1S/C16H18N2O2/c1-13-10-16(17-20-13)12-18(2)11-15-7-5-14(6-8-15)4-3-9-19/h5-8,10,19H,9,11-12H2,1-2H3
• InChIKey: HUMRPIMTJWQNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenyl]prop-2-yn-1-ol
• IUPAC传统名: 3-[4-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenyl]prop-2-yn-1-ol
• 别名: 3-[4-({methyl[(5-methylisoxazol-3-yl)methyl]amino}methyl)phenyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6934175
• LogD (pH = 7.4): 1.8982172
• Log P: 1.9911885
• 摩尔折射率: 77.7306 cm^3
• 极化性: 29.747395 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 2.28
• LOG S: -2.11
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6