1-ethyl-1-(oxan-2-ylmethyl)-3-(3-sulfamoylphenyl)urea

• ChemBase编号: 433733
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(CC2OCCCC2)CC)ccc1)N
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)S(=O)(=O)N)CC1CCCCO1
• InChI: InChI=1S/C15H23N3O4S/c1-2-18(11-13-7-3-4-9-22-13)15(19)17-12-6-5-8-14(10-12)23(16,20)21/h5-6,8,10,13H,2-4,7,9,11H2,1H3,(H,17,19)(H2,16,20,21)
• InChIKey: SMVMDZMAININEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-(oxan-2-ylmethyl)-3-(3-sulfamoylphenyl)urea
• IUPAC传统名: 1-ethyl-1-(oxan-2-ylmethyl)-3-(3-sulfamoylphenyl)urea
• 别名: 3-({[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.074177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.150749
• LogD (pH = 7.4): 1.1499453
• Log P: 1.1507592
• 摩尔折射率: 89.1533 cm^3
• 极化性: 34.5315 Å^3
• 极化表面积: 101.73 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: 2
• Log P: -0.05
• LOG S: -2.96
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5