3-[2-(dimethylsulfamoyl)ethyl]-1-[4-(furan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 468283
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1ccc(OCc2occc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccco1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H21N3O5S/c1-19(2)25(21,22)11-9-17-16(20)18-13-5-7-14(8-6-13)24-12-15-4-3-10-23-15/h3-8,10H,9,11-12H2,1-2H3,(H2,17,18,20)
• InChIKey: AQKLFNHPEYXLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylsulfamoyl)ethyl]-1-[4-(furan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(dimethylsulfamoyl)ethyl]-1-[4-(furan-2-ylmethoxy)phenyl]urea
• 别名: 2-[({[4-(2-furylmethoxy)phenyl]amino}carbonyl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.187114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6209021
• LogD (pH = 7.4): 0.62090206
• Log P: 0.6209021
• 摩尔折射率: 93.9762 cm^3
• 极化性: 36.24291 Å^3
• 极化表面积: 100.88 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.15
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 7