N-[2-(1H-imidazol-4-yl)ethyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 219391
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H23N3O4/c1-12-14(3)28-19-9-20-18(8-17(12)19)13(2)16(22(27)29-20)4-5-21(26)24-7-6-15-10-23-11-25-15/h8-11H,4-7H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: FFMAMKNKMHLKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164275301
• PubChem CID: 16409294

理论计算性质

• Acid pKa: 13.096759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4714271
• LogD (pH = 7.4): 2.2085006
• Log P: 2.2605276
• 摩尔折射率: 108.5506 cm^3
• 极化性: 42.26643 Å^3
• 极化表面积: 97.22 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