(1,4-dioxan-2-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 473683
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: n1c(CN(CC2OCCOC2)C)ccc(c1)CC
• Canonical SMILES: CCc1ccc(nc1)CN(CC1COCCO1)C
• InChI: InChI=1S/C14H22N2O2/c1-3-12-4-5-13(15-8-12)9-16(2)10-14-11-17-6-7-18-14/h4-5,8,14H,3,6-7,9-11H2,1-2H3
• InChIKey: GGKRTDGZJAQGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: (1,4-dioxan-2-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.011970512
• LogD (pH = 7.4): 1.381919
• Log P: 1.5307232
• 摩尔折射率: 71.352 cm^3
• 极化性: 28.103445 Å^3
• 极化表面积: 34.59 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: 1.24
• LOG S: 0.22
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5