(2S)-2-amino-3-phenyl-N-[2-(2-{2-[(4-sulfamoylphenyl)formamido]ethoxy}ethoxy)ethyl]propanamide

• ChemBase编号: 5348
• 分子式: C22H30N4O6S
• 平均质量: 478.5618
• 单一同位素质量: 478.1886057
• SMILES: S(=O)(=O)(N)c1ccc(cc1)C(=O)NCCOCCOCCNC(=O)[C@@H](N)Cc1ccccc1
• Canonical SMILES: N[C@H](C(=O)NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1
• InChIKey: QNZDHHNWUXIYOH-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-phenyl-N-[2-(2-{2-[(4-sulfamoylphenyl)formamido]ethoxy}ethoxy)ethyl]propanamide
• IUPAC传统名: (2S)-2-amino-3-phenyl-N-[2-(2-{2-[(4-sulfamoylphenyl)formamido]ethoxy}ethoxy)ethyl]propanamide
• 别名: PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE

登记号

• PubChem SID: 160968777; 99444181
• PubChem CID: 444849

理论计算性质

JChem

• Acid pKa: 9.955347
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.5140684
• LogD (pH = 7.4): -0.821215
• Log P: -0.19973005
• 摩尔折射率: 124.1442 cm^3
• 极化性: 48.78542 Å^3
• 极化表面积: 162.84 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.65
• LOG S: -4.18
• 溶解度: 3.19e-02 g/l

详细说明

DrugBank - DB07710

Drug information: experimental