{[4-(furan-3-ylmethyl)-1,4-oxazepan-6-yl]methyl}dimethylamine

• ChemBase编号: 711193
• 分子式: C13H22N2O2
• 平均质量: 238.32598
• 单一同位素质量: 238.16812795
• SMILES: N1(Cc2cocc2)CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cocc1)C
• InChI: InChI=1S/C13H22N2O2/c1-14(2)7-13-9-15(4-6-17-11-13)8-12-3-5-16-10-12/h3,5,10,13H,4,6-9,11H2,1-2H3
• InChIKey: PJZOCLIHFQEYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(furan-3-ylmethyl)-1,4-oxazepan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[4-(furan-3-ylmethyl)-1,4-oxazepan-6-yl]methyl}dimethylamine
• 别名: 1-[4-(3-furylmethyl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.485054
• LogD (pH = 7.4): -1.3546834
• Log P: 0.908818
• 摩尔折射率: 68.7651 cm^3
• 极化性: 26.777262 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.17
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 4