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

• ChemBase编号: 225164
• 分子式: C20H21N3O5S
• 平均质量: 415.46284
• 单一同位素质量: 415.12019179
• SMILES: s1c(nnc1NC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC)C1OCCC1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1nnc(s1)C1CCCO1)C
• InChI: InChI=1S/C20H21N3O5S/c1-11-8-18(25)28-16-10-15(26-2)12(9-13(11)16)5-6-17(24)21-20-23-22-19(29-20)14-4-3-7-27-14/h8-10,14H,3-7H2,1-2H3,(H,21,23,24)
• InChIKey: XAHWUAYRHOCRAD-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-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide

登记号

• PubChem SID: 164281074
• PubChem CID: 56723723

理论计算性质

• Acid pKa: 10.32472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4676886
• LogD (pH = 7.4): 2.4672043
• Log P: 2.4676948
• 摩尔折射率: 109.4646 cm^3
• 极化性: 40.73301 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