N-[(5-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 505790
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N(Cc1oc(CN(Cc2occc2)C(C(C)C)C)cc1)C)C
• Canonical SMILES: CC(C(N(Cc1ccco1)Cc1ccc(o1)CN(S(=O)(=O)C)C)C)C
• InChI: InChI=1S/C18H28N2O4S/c1-14(2)15(3)20(12-16-7-6-10-23-16)13-18-9-8-17(24-18)11-19(4)25(5,21)22/h6-10,14-15H,11-13H2,1-5H3
• InChIKey: BQPNCLWZGLCJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[(5-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• 别名: N-[(5-{[(1,2-dimethylpropyl)(2-furylmethyl)amino]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.88292664
• LogD (pH = 7.4): 0.8658788
• Log P: 2.0038183
• 摩尔折射率: 98.4505 cm^3
• 极化性: 38.915936 Å^3
• 极化表面积: 66.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.1
• 极化表面积: 66.9 Å^2
• 可自由旋转的化学键: 8