[(S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methyl]phosphonic acid

• ChemBase编号: 5321
• 分子式: C20H15ClNO4PS
• 平均质量: 431.829161
• 单一同位素质量: 431.01479328
• SMILES: c12cc(Cl)ccc1scc2[C@H](P(=O)(O)O)C(=O)Nc1cc2ccccc2cc1
• Canonical SMILES: Clc1ccc2c(c1)c(cs2)[C@H](P(=O)(O)O)C(=O)Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1
• InChIKey: HUJXISJLAPAFBO-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: [(S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methyl]phosphonic acid
• IUPAC传统名: (S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methylphosphonic acid
• 别名: [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID

登记号

• PubChem SID: 99444151; 160968750
• PubChem CID: 16122567

理论计算性质

JChem

• Acid pKa: 1.5246148
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9135479
• LogD (pH = 7.4): 1.8191408
• Log P: 4.2114253
• 摩尔折射率: 110.8643 cm^3
• 极化性: 44.48531 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.25
• LOG S: -4.78
• 溶解度: 7.15e-03 g/l

详细说明

DrugBank - DB07680

Drug information: experimental