(1,4-dioxan-2-ylmethyl)({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)methylamine

• ChemBase编号: 715503
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1cn(cc1)CCOc1ccc(CN(CC2OCCOC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)OCCn1cncc1)CC1COCCO1
• InChI: InChI=1S/C18H25N3O3/c1-20(13-18-14-22-10-11-24-18)12-16-2-4-17(5-3-16)23-9-8-21-7-6-19-15-21/h2-7,15,18H,8-14H2,1H3
• InChIKey: QNCYBBRDPGUUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)methylamine
• 别名: (1,4-dioxan-2-ylmethyl){4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7574323
• LogD (pH = 7.4): 0.48033342
• Log P: 1.4581894
• 摩尔折射率: 92.7926 cm^3
• 极化性: 36.087166 Å^3
• 极化表面积: 48.75 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: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.66
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 8