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

• ChemBase编号: 220733
• 分子式: C30H28N2O4
• 平均质量: 480.55432
• 单一同位素质量: 480.20490739
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N(CCc1ncccc1)C)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C30H28N2O4/c1-18-23-16-25-27(21-10-6-5-7-11-21)20(3)35-29(25)19(2)28(23)36-30(34)24(18)17-26(33)32(4)15-13-22-12-8-9-14-31-22/h5-12,14,16H,13,15,17H2,1-4H3
• InChIKey: MYDVYSHUVSSAST-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276643
• PubChem CID: 42506766

理论计算性质

• Acid pKa: 14.765324
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5436845
• LogD (pH = 7.4): 4.5870733
• Log P: 4.587658
• 摩尔折射率: 138.8708 cm^3
• 极化性: 55.543785 Å^3
• 极化表面积: 72.64 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