1-[3-(cyclopentyloxy)phenyl]-3-[2-(dimethylsulfamoyl)ethyl]urea

• ChemBase编号: 626921
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N3O4S/c1-19(2)24(21,22)11-10-17-16(20)18-13-6-5-9-15(12-13)23-14-7-3-4-8-14/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3,(H2,17,18,20)
• InChIKey: QGCXHGWBWBLOCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.1908835
• Log P: 1.1908842
• 摩尔折射率: 93.3859 cm^3
• 极化性: 36.384953 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.15151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1908842

Provided by Chembridge

• Log P: 2.74
• LOG S: -4.13
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2