N-(3-phenylpropyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 213999
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCCc1ccccc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCCc1ccccc1
• InChI: InChI=1S/C25H25NO4/c1-15-12-20-23(24-22(15)16(2)14-29-24)17(3)19(25(28)30-20)13-21(27)26-11-7-10-18-8-5-4-6-9-18/h4-6,8-9,12,14H,7,10-11,13H2,1-3H3,(H,26,27)
• InChIKey: BSYRUSYOAJUEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylpropyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(3-phenylpropyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164269909
• PubChem CID: 4869284

理论计算性质

• Acid pKa: 14.715714
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.663034
• LogD (pH = 7.4): 4.6630344
• Log P: 4.6630344
• 摩尔折射率: 116.0651 cm^3
• 极化性: 45.461266 Å^3
• 极化表面积: 68.54 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