[(2-ethoxynaphthalen-1-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 794403
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(noc1C)CN(Cc1c2c(ccc1OCC)cccc2)C
• Canonical SMILES: CCOc1ccc2c(c1CN(Cc1noc(n1)C)C)cccc2
• InChI: InChI=1S/C18H21N3O2/c1-4-22-17-10-9-14-7-5-6-8-15(14)16(17)11-21(3)12-18-19-13(2)23-20-18/h5-10H,4,11-12H2,1-3H3
• InChIKey: PUQROXZYZCTVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxynaphthalen-1-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [(2-ethoxynaphthalen-1-yl)methyl](methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: 1-(2-ethoxy-1-naphthyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9467015
• LogD (pH = 7.4): 3.2780282
• Log P: 3.284414
• 摩尔折射率: 91.4428 cm^3
• 极化性: 35.709515 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.47
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6