2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(pyridin-4-ylformamido)ethyl]acetamide

• ChemBase编号: 218516
• 分子式: C23H21N3O5
• 平均质量: 419.42994
• 单一同位素质量: 419.14812079
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C23H21N3O5/c1-13-12-30-19-11-20-17(9-16(13)19)14(2)18(23(29)31-20)10-21(27)25-7-8-26-22(28)15-3-5-24-6-4-15/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: JNNYYVYTUWCHPU-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-[2-(pyridin-4-ylformamido)ethyl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(pyridin-4-ylformamido)ethyl]acetamide

登记号

• PubChem SID: 164274426
• PubChem CID: 16408476

理论计算性质

• Acid pKa: 14.014375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3471239
• LogD (pH = 7.4): 1.3502347
• Log P: 1.3502747
• 摩尔折射率: 112.9625 cm^3
• 极化性: 43.79584 Å^3
• 极化表面积: 110.53 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