methyl[(5-methyl-1,2-oxazol-3-yl)methyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 465903
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c(cc(o1)C)CN(Cc1cc(OCc2ncccc2)ccc1)C
• Canonical SMILES: CN(Cc1noc(c1)C)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C19H21N3O2/c1-15-10-18(21-24-15)13-22(2)12-16-6-5-8-19(11-16)23-14-17-7-3-4-9-20-17/h3-11H,12-14H2,1-2H3
• InChIKey: PKHFVZFUQFYRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2-oxazol-3-yl)methyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,2-oxazol-3-yl)methyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: N-methyl-1-(5-methylisoxazol-3-yl)-N-[3-(pyridin-2-ylmethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5253778
• LogD (pH = 7.4): 2.6434348
• Log P: 2.7152956
• 摩尔折射率: 93.6795 cm^3
• 极化性: 35.92189 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.17
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7