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

• ChemBase编号: 854172
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(nccc1)c1cc(c(CN(CC2OCCOC2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1C)n1cccn1)CC1COCCO1
• InChI: InChI=1S/C17H23N3O2/c1-14-10-16(20-7-3-6-18-20)5-4-15(14)11-19(2)12-17-13-21-8-9-22-17/h3-7,10,17H,8-9,11-13H2,1-2H3
• InChIKey: UNDKFSNPGCYFTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56892955
• LogD (pH = 7.4): 1.1820084
• Log P: 2.3081737
• 摩尔折射率: 87.7918 cm^3
• 极化性: 34.240673 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: 2.1
• LOG S: -2.18
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5