1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 761796
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(CCCC2OCCC2)C)c(cc1)C)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C17H27N3O4S/c1-13-8-9-14(19-25(3,22)23)12-16(13)18-17(21)20(2)10-4-6-15-7-5-11-24-15/h8-9,12,15,19H,4-7,10-11H2,1-3H3,(H,18,21)
• InChIKey: FBDIHORMJZQPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• 别名: N-{4-methyl-3-[({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.02607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2072233
• LogD (pH = 7.4): 1.2063258
• Log P: 1.2072347
• 摩尔折射率: 98.8802 cm^3
• 极化性: 38.152275 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.17
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6