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

• ChemBase编号: 656520
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(N(Cc1ncccc1)CC1OCCC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N(Cc1ccccn1)CC1CCCO1)NCc1ccccc1
• InChI: InChI=1S/C18H23N3O3S/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/h1-5,7-9,11,18,20H,6,10,12-15H2
• InChIKey: UNKPQXOEDWIIOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.554255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3943949
• LogD (pH = 7.4): 1.4105753
• Log P: 1.411059
• 摩尔折射率: 96.3325 cm^3
• 极化性: 38.71317 Å^3
• 极化表面积: 71.53 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: 0.95
• LOG S: -1.35
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6