N-(5-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-2-methoxyphenyl)-2-methoxyacetamide

• ChemBase编号: 833298
• 分子式: C14H22N4O6S
• 平均质量: 374.41268
• 单一同位素质量: 374.12600544
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1cc(NC(=O)COC)c(cc1)OC)C
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H22N4O6S/c1-23-9-13(19)18-11-8-10(4-5-12(11)24-2)17-14(20)15-6-7-16-25(3,21)22/h4-5,8,16H,6-7,9H2,1-3H3,(H,18,19)(H2,15,17,20)
• InChIKey: NUPHVQUABNKDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-2-methoxyphenyl)-2-methoxyacetamide
• IUPAC传统名: N-(5-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-2-methoxyphenyl)-2-methoxyacetamide
• 别名: 2-methoxy-N-(2-methoxy-5-{[({2-[(methylsulfonyl)amino]ethyl}amino)carbonyl]amino}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.215384
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.4760948
• LogD (pH = 7.4): -1.4761552
• Log P: -1.4760941
• 摩尔折射率: 93.2686 cm^3
• 极化性: 35.45977 Å^3
• 极化表面积: 134.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.87
• LOG S: -2.5
• 极化表面积: 134.86 Å^2
• 可自由旋转的化学键: 8