(1,4-dioxan-2-ylmethyl)(methyl){[5-(2-methylpropyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 704577
• 分子式: C15H25NO2S
• 平均质量: 283.4295
• 单一同位素质量: 283.16060005
• SMILES: s1c(ccc1CC(C)C)CN(CC1OCCOC1)C
• Canonical SMILES: CC(Cc1ccc(s1)CN(CC1OCCOC1)C)C
• InChI: InChI=1S/C15H25NO2S/c1-12(2)8-14-4-5-15(19-14)10-16(3)9-13-11-17-6-7-18-13/h4-5,12-13H,6-11H2,1-3H3
• InChIKey: VCQODIKTFMSTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[5-(2-methylpropyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[5-(2-methylpropyl)thiophen-2-yl]methyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)[(5-isobutyl-2-thienyl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6408851
• LogD (pH = 7.4): 2.4044368
• Log P: 3.4438324
• 摩尔折射率: 80.0087 cm^3
• 极化性: 31.335482 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.07
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6