5-phenyl-3-[N-(propan-2-yl)4-methylbenzamido]thiophene-2-carboxylic acid

• ChemBase编号: 3304
• 分子式: C22H21NO3S
• 平均质量: 379.47204
• 单一同位素质量: 379.12421454
• SMILES: N(C(C)C)(C(=O)c1ccc(cc1)C)c1c(sc(c1)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C
• InChI: InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)
• InChIKey: LRHXIDOGMBZJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-3-[N-(propan-2-yl)4-methylbenzamido]thiophene-2-carboxylic acid
• IUPAC传统名: 3-(N-isopropyl4-methylbenzamido)-5-phenylthiophene-2-carboxylic acid
• 别名: 3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid

登记号

• PubChem SID: 160966746; 46507123
• PubChem CID: 503535

理论计算性质

JChem

• Acid pKa: 3.558468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.494998
• LogD (pH = 7.4): 2.0733109
• Log P: 5.4303966
• 摩尔折射率: 107.9824 cm^3
• 极化性: 42.178295 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.64
• LOG S: -5.54
• 溶解度: 1.09e-03 g/l

详细说明

DrugBank - DB03647

Drug information: experimental