(9H-fluoren-2-ylmethyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 853952
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1c(noc1C)CN(Cc1cc2c(c3c(C2)cccc3)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)Cc1c2cccc1)Cc1noc(n1)C
• InChI: InChI=1S/C19H19N3O/c1-13-20-19(21-23-13)12-22(2)11-14-7-8-18-16(9-14)10-15-5-3-4-6-17(15)18/h3-9H,10-12H2,1-2H3
• InChIKey: MEVRJRXKVHKQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9H-fluoren-2-ylmethyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: (9H-fluoren-2-ylmethyl)(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: (9H-fluoren-2-ylmethyl)methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 17.709307
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.46687
• LogD (pH = 7.4): 3.8866215
• Log P: 3.8957388
• 摩尔折射率: 92.5962 cm^3
• 极化性: 35.85049 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.35
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4