[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 421003
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1c(noc1CN(Cc1c2c(ccc1)cccc2)C)C1CC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C18H19N3O/c1-21(12-17-19-18(20-22-17)14-9-10-14)11-15-7-4-6-13-5-2-3-8-16(13)15/h2-8,14H,9-12H2,1H3
• InChIKey: XNWXJEVHGHVBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4013216
• LogD (pH = 7.4): 3.7188427
• Log P: 3.8459113
• 摩尔折射率: 87.6302 cm^3
• 极化性: 34.323112 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: 2.98
• LOG S: -2.66
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5