dimethyl({4-[(5-propylfuran-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine

• ChemBase编号: 747658
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: c1(oc(cc1)CCC)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C16H28N2O2/c1-4-5-15-6-7-16(20-15)12-18-8-9-19-13-14(11-18)10-17(2)3/h6-7,14H,4-5,8-13H2,1-3H3
• InChIKey: OFAHHYZLZBKHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[(5-propylfuran-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine
• IUPAC传统名: dimethyl({4-[(5-propylfuran-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-[(5-propyl-2-furyl)methyl]-1,4-oxazepan-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.458525
• LogD (pH = 7.4): -0.27798837
• Log P: 1.9954715
• 摩尔折射率: 82.9173 cm^3
• 极化性: 32.227367 Å^3
• 极化表面积: 28.85 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: 2.97
• LOG S: -2.77
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6