methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[5-(oxan-2-yl)furan-2-yl]methyl}amine

• ChemBase编号: 733585
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(nnc(o1)C)CN(Cc1oc(cc1)C1OCCCC1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C15H21N3O3/c1-11-16-17-15(20-11)10-18(2)9-12-6-7-14(21-12)13-5-3-4-8-19-13/h6-7,13H,3-5,8-10H2,1-2H3
• InChIKey: NUSMSXKVFBJLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0065465425
• LogD (pH = 7.4): 0.56804234
• Log P: 0.58294433
• 摩尔折射率: 79.5543 cm^3
• 极化性: 29.91147 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.62
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5