3-[1-(methoxymethyl)cyclopentyl]-1-(4-sulfamoylphenyl)urea

• ChemBase编号: 521953
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NC2(COC)CCCC2)cc1)N
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H21N3O4S/c1-21-10-14(8-2-3-9-14)17-13(18)16-11-4-6-12(7-5-11)22(15,19)20/h4-7H,2-3,8-10H2,1H3,(H2,15,19,20)(H2,16,17,18)
• InChIKey: NDWWTKGAXQXYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(methoxymethyl)cyclopentyl]-1-(4-sulfamoylphenyl)urea
• IUPAC传统名: 3-[1-(methoxymethyl)cyclopentyl]-1-(4-sulfamoylphenyl)urea
• 别名: 4-[({[1-(methoxymethyl)cyclopentyl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.2479515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.93860567
• LogD (pH = 7.4): 0.9380668
• Log P: 0.9386126
• 摩尔折射率: 83.9986 cm^3
• 极化性: 32.701244 Å^3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.49
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 5