N-[(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 322569
• 分子式: C14H24N2O5S
• 平均质量: 332.41576
• 单一同位素质量: 332.14059288
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CC(COCC1)CO)C)C
• Canonical SMILES: OCC1COCCN(C1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H24N2O5S/c1-15(22(2,18)19)8-13-3-4-14(21-13)9-16-5-6-20-11-12(7-16)10-17/h3-4,12,17H,5-11H2,1-2H3
• InChIKey: NQUKEEQUJQAAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• 别名: N-[(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.358561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4073863
• LogD (pH = 7.4): -1.7245888
• Log P: -1.2965964
• 摩尔折射率: 83.2082 cm^3
• 极化性: 33.11456 Å^3
• 极化表面积: 83.22 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.97
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5