N-(2,2-dimethyloxan-4-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 225366
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC1CC(OCC1)(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C24H29NO5/c1-13-12-28-21-15(3)22-19(10-18(13)21)14(2)17(23(27)30-22)6-7-20(26)25-16-8-9-29-24(4,5)11-16/h10,12,16H,6-9,11H2,1-5H3,(H,25,26)
• InChIKey: ZLUXITBWFBZBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164281276
• PubChem CID: 56763573

理论计算性质

• Acid pKa: 15.200235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3082347
• LogD (pH = 7.4): 3.3082376
• Log P: 3.3082378
• 摩尔折射率: 114.23 cm^3
• 极化性: 45.030724 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 4
• 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