3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase编号: 365130
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCc2cc3c(OC(C3)(C)C)cc2)c(cc1)C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H23N3O4S/c1-12-4-6-15(27(20,24)25)9-16(12)22-18(23)21-11-13-5-7-17-14(8-13)10-19(2,3)26-17/h4-9H,10-11H2,1-3H3,(H2,20,24,25)(H2,21,22,23)
• InChIKey: INRXCXUQOYNUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC传统名: 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• 别名: 3-[({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}carbonyl)amino]-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.315748
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.524375
• LogD (pH = 7.4): 2.523914
• Log P: 2.524381
• 摩尔折射率: 105.1359 cm^3
• 极化性: 40.234764 Å^3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.89
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 4