1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-sulfamoylphenyl)urea

• ChemBase编号: 862076
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2ccccc2)CC2OCCC2)ccc1)N
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCCO1)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C19H23N3O4S/c20-27(24,25)18-10-4-8-16(12-18)21-19(23)22(14-17-9-5-11-26-17)13-15-6-2-1-3-7-15/h1-4,6-8,10,12,17H,5,9,11,13-14H2,(H,21,23)(H2,20,24,25)
• InChIKey: WUSJHRQZTPGFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-sulfamoylphenyl)urea
• IUPAC传统名: 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-sulfamoylphenyl)urea
• 别名: 3-({[benzyl(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.074097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0738454
• LogD (pH = 7.4): 2.0730417
• Log P: 2.0738556
• 摩尔折射率: 104.4163 cm^3
• 极化性: 40.4032 Å^3
• 极化表面积: 101.73 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: 2
• Log P: 0.66
• LOG S: -2.6
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 6