2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 222130
• 分子式: C19H17N3O5S
• 平均质量: 399.42038
• 单一同位素质量: 399.08889166
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1sc(nn1)COC
• Canonical SMILES: COCc1nnc(s1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H17N3O5S/c1-9-7-26-14-6-15-12(4-11(9)14)10(2)13(18(24)27-15)5-16(23)20-19-22-21-17(28-19)8-25-3/h4,6-7H,5,8H2,1-3H3,(H,20,22,23)
• InChIKey: NBULSGGQDJKJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

登记号

• PubChem SID: 164278040
• PubChem CID: 39377684

理论计算性质

• Acid pKa: 10.114146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1177073
• LogD (pH = 7.4): 2.116908
• Log P: 2.1177175
• 摩尔折射率: 104.3123 cm^3
• 极化性: 39.524055 Å^3
• 极化表面积: 103.55 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