(1,4-dioxan-2-ylmethyl)(methyl){[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amine

• ChemBase编号: 742027
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(n(ccn1)C(C)C)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1nccn1C(C)C)CC1COCCO1
• InChI: InChI=1S/C13H23N3O2/c1-11(2)16-5-4-14-13(16)9-15(3)8-12-10-17-6-7-18-12/h4-5,11-12H,6-10H2,1-3H3
• InChIKey: VUGPHUZAABNQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)[(1-isopropylimidazol-2-yl)methyl]methylamine
• 别名: (1,4-dioxan-2-ylmethyl)[(1-isopropyl-1H-imidazol-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): -0.39186552
• LogD (pH = 7.4): 0.5950628
• Log P: 0.6606892
• 摩尔折射率: 70.7348 cm^3
• 极化性: 27.661661 Å^3
• 极化表面积: 39.52 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: 0.61
• LOG S: -0.56
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5