2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[4-(2-hydroxyethyl)phenyl]acetamide

• ChemBase编号: 214702
• 分子式: C27H29NO5
• 平均质量: 447.52286
• 单一同位素质量: 447.20457303
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1ccc(cc1)CCO)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C27H29NO5/c1-15-19-12-21-22(27(3,4)5)14-32-24(21)16(2)25(19)33-26(31)20(15)13-23(30)28-18-8-6-17(7-9-18)10-11-29/h6-9,12,14,29H,10-11,13H2,1-5H3,(H,28,30)
• InChIKey: NSTKGVLZPKINCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[4-(2-hydroxyethyl)phenyl]acetamide
• IUPAC传统名: 2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[4-(2-hydroxyethyl)phenyl]acetamide

登记号

• PubChem SID: 164270612
• PubChem CID: 4968081

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 10.944465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7758446
• LogD (pH = 7.4): 4.775722
• Log P: 4.775846
• 摩尔折射率: 128.8505 cm^3
• 极化性: 49.663757 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds