N-[1-(4-methylphenyl)ethyl]-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide

• ChemBase编号: 466935
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCC(=O)NC(c1ccc(cc1)C)C)N
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CNCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H23N3O3S/c1-13-3-7-16(8-4-13)14(2)21-18(22)12-20-11-15-5-9-17(10-6-15)25(19,23)24/h3-10,14,20H,11-12H2,1-2H3,(H,21,22)(H2,19,23,24)
• InChIKey: QMLAJFRRIHUONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylphenyl)ethyl]-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide
• IUPAC传统名: N-[1-(4-methylphenyl)ethyl]-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide
• 别名: 2-{[4-(aminosulfonyl)benzyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.21946
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6490532
• LogD (pH = 7.4): 1.0741922
• Log P: 1.6868117
• 摩尔折射率: 98.34 cm^3
• 极化性: 38.895466 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.09
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7