3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase编号: 511345
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCC(c2oc(cc2)C)N(C)C)c(cc1)C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C17H24N4O4S/c1-11-5-7-13(26(18,23)24)9-14(11)20-17(22)19-10-15(21(3)4)16-8-6-12(2)25-16/h5-9,15H,10H2,1-4H3,(H2,18,23,24)(H2,19,20,22)
• InChIKey: DRDTXKIKCMJKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC传统名: 3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• 别名: 3-[({[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]amino}carbonyl)amino]-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.316577
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.77617306
• LogD (pH = 7.4): 0.8877424
• Log P: 1.2832315
• 摩尔折射率: 101.536 cm^3
• 极化性: 38.706223 Å^3
• 极化表面积: 117.67 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: 5
• 质子供体: 3
• Log P: 1.21
• LOG S: -3.01
• 极化表面积: 117.67 Å^2
• 可自由旋转的化学键: 6