1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 773841
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCC2CCOCC2)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NCC1CCOCC1
• InChI: InChI=1S/C16H25N3O4S/c1-2-9-18-24(21,22)15-5-3-14(4-6-15)19-16(20)17-12-13-7-10-23-11-8-13/h3-6,13,18H,2,7-12H2,1H3,(H2,17,19,20)
• InChIKey: SHYSYZDHWVSJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea
• IUPAC传统名: 1-(oxan-4-ylmethyl)-3-[4-(propylsulfamoyl)phenyl]urea
• 别名: N-propyl-4-({[(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.196445
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.231903
• LogD (pH = 7.4): 1.2312963
• Log P: 1.2319107
• 摩尔折射率: 94.1151 cm^3
• 极化性: 36.36281 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 2.06
• LOG S: -3.55
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6