(benzylsulfamoyl)(furan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 553719
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: S(=O)(=O)(N(Cc1occc1)Cc1ncccc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N(Cc1ccco1)Cc1ccccn1)NCc1ccccc1
• InChI: InChI=1S/C18H19N3O3S/c22-25(23,20-13-16-7-2-1-3-8-16)21(15-18-10-6-12-24-18)14-17-9-4-5-11-19-17/h1-12,20H,13-15H2
• InChIKey: YGBXJMAWDZXIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(furan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: (benzylsulfamoyl)(furan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: N'-benzyl-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.425177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7605379
• LogD (pH = 7.4): 1.7766129
• Log P: 1.7771897
• 摩尔折射率: 95.0813 cm^3
• 极化性: 37.83948 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.78
• LOG S: -2.03
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6