3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide

• ChemBase编号: 225175
• 分子式: C18H19N3O5S
• 平均质量: 389.42556
• 单一同位素质量: 389.10454172
• SMILES: c1(sc(nn1)COC)NC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC
• Canonical SMILES: COCc1nnc(s1)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
• InChI: InChI=1S/C18H19N3O5S/c1-10-6-17(23)26-14-8-13(25-3)11(7-12(10)14)4-5-15(22)19-18-21-20-16(27-18)9-24-2/h6-8H,4-5,9H2,1-3H3,(H,19,21,22)
• InChIKey: OTASTXNUPPIJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide

登记号

• PubChem SID: 164281085
• PubChem CID: 56723733

理论计算性质

• Acid pKa: 10.325671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8499348
• LogD (pH = 7.4): 1.8494517
• Log P: 1.8499411
• 摩尔折射率: 102.1783 cm^3
• 极化性: 37.788933 Å^3
• 极化表面积: 99.64 Å^2
• 可自由旋转的化学键: 7
• 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