(1,4-dioxan-2-ylmethyl)(methyl)[(5-propylfuran-2-yl)methyl]amine

• ChemBase编号: 762020
• 分子式: C14H23NO3
• 平均质量: 253.33732
• 单一同位素质量: 253.1677936
• SMILES: c1(oc(cc1)CCC)CN(CC1OCCOC1)C
• Canonical SMILES: CN(CC1COCCO1)Cc1ccc(o1)CCC
• InChI: InChI=1S/C14H23NO3/c1-3-4-12-5-6-13(18-12)9-15(2)10-14-11-16-7-8-17-14/h5-6,14H,3-4,7-11H2,1-2H3
• InChIKey: LKBHRBSGNSINEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl)[(5-propylfuran-2-yl)methyl]amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl)[(5-propylfuran-2-yl)methyl]amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl[(5-propyl-2-furyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34415886
• LogD (pH = 7.4): 1.3873395
• Log P: 1.9358327
• 摩尔折射率: 71.0545 cm^3
• 极化性: 27.71388 Å^3
• 极化表面积: 34.84 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.11
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 6