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

• ChemBase编号: 218657
• 分子式: C29H26N2O4
• 平均质量: 466.52774
• 单一同位素质量: 466.18925732
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N(CCc1ncccc1)C)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C29H26N2O4/c1-18-22-15-24-25(20-9-5-4-6-10-20)17-34-27(24)19(2)28(22)35-29(33)23(18)16-26(32)31(3)14-12-21-11-7-8-13-30-21/h4-11,13,15,17H,12,14,16H2,1-3H3
• InChIKey: YUCNQMJRQLRYDS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274567
• PubChem CID: 16408610

理论计算性质

• Acid pKa: 14.765336
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3441234
• LogD (pH = 7.4): 4.387512
• Log P: 4.388097
• 摩尔折射率: 133.7211 cm^3
• 极化性: 53.779747 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