4-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 534866
• 分子式: C18H20N2O3S2
• 平均质量: 376.493
• 单一同位素质量: 376.09153451
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cscc2)Cc2occc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C18H20N2O3S2/c1-19-25(21,22)18-6-4-15(5-7-18)11-20(12-16-8-10-24-14-16)13-17-3-2-9-23-17/h2-10,14,19H,11-13H2,1H3
• InChIKey: BBFQVCGQMMLSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[(2-furylmethyl)(3-thienylmethyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3037225
• LogD (pH = 7.4): 2.8093302
• Log P: 3.0339842
• 摩尔折射率: 100.3772 cm^3
• 极化性: 39.20001 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.51
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7