N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 226056
• 分子式: C21H17N3O4S
• 平均质量: 407.44238
• 单一同位素质量: 407.09397704
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)Nc1sc(nn1)COC)C)c1ccccc1
• Canonical SMILES: COCc1nnc(s1)NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C21H17N3O4S/c1-12-17(25)14-9-6-10-15(19(14)28-18(12)13-7-4-3-5-8-13)20(26)22-21-24-23-16(29-21)11-27-2/h3-10H,11H2,1-2H3,(H,22,24,26)
• InChIKey: PZUHMBQJEFBIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164281966
• PubChem CID: 71692037

理论计算性质

• Acid pKa: 6.8891253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8465662
• LogD (pH = 7.4): 2.3004816
• Log P: 2.8630598
• 摩尔折射率: 112.5604 cm^3
• 极化性: 41.06118 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds