N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 226272
• 分子式: C21H23N3O5S
• 平均质量: 429.48942
• 单一同位素质量: 429.13584185
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1sc(nn1)C1CCCC1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)Nc1nnc(s1)C1CCCC1
• InChI: InChI=1S/C21H23N3O5S/c1-11-13-8-9-15(27-2)18(28-3)17(13)29-20(26)14(11)10-16(25)22-21-24-23-19(30-21)12-6-4-5-7-12/h8-9,12H,4-7,10H2,1-3H3,(H,22,24,25)
• InChIKey: NGRXCJWQZFZCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164282182
• PubChem CID: 71692229

理论计算性质

• Acid pKa: 10.186856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9728758
• LogD (pH = 7.4): 2.9721985
• Log P: 2.9728854
• 摩尔折射率: 113.5042 cm^3
• 极化性: 42.472984 Å^3
• 极化表面积: 99.64 Å^2
• 可自由旋转的化学键: 6
• 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