({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amine

• ChemBase编号: 351440
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(no1)C)C(N(Cc1ccc(cc1)OCCn1cncc1)C)C
• Canonical SMILES: CN(C(c1onc(n1)C)C)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C18H23N5O2/c1-14(18-20-15(2)21-25-18)22(3)12-16-4-6-17(7-5-16)24-11-10-23-9-8-19-13-23/h4-9,13-14H,10-12H2,1-3H3
• InChIKey: JXOOYPZTLJXNNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• IUPAC传统名: ({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• 别名: N-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-N-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45010296
• LogD (pH = 7.4): 2.1538079
• Log P: 2.3027809
• 摩尔折射率: 96.6784 cm^3
• 极化性: 36.37642 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.12
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8