N-[2-(pyridin-2-yl)ethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 226556
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1ncccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCc1ccccn1
• InChI: InChI=1S/C23H22N2O4/c1-13-12-28-21-15(3)22-18(10-17(13)21)14(2)19(23(27)29-22)11-20(26)25-9-7-16-6-4-5-8-24-16/h4-6,8,10,12H,7,9,11H2,1-3H3,(H,25,26)
• InChIKey: KQRONUDJSZCGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-yl)ethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(pyridin-2-yl)ethyl]-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164282466
• PubChem CID: 71753719

理论计算性质

• Acid pKa: 14.694154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9866192
• LogD (pH = 7.4): 3.0300317
• Log P: 3.0306165
• 摩尔折射率: 108.7294 cm^3
• 极化性: 42.71134 Å^3
• 极化表面积: 81.43 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