N-[3-(1H-imidazol-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 213758
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCCn1cncc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCCn1ccnc1
• InChI: InChI=1S/C22H23N3O4/c1-13-9-17-20(21-19(13)14(2)11-28-21)15(3)16(22(27)29-17)10-18(26)24-5-4-7-25-8-6-23-12-25/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H,24,26)
• InChIKey: BEFOQQHLPKJBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164269668
• PubChem CID: 4868886

理论计算性质

• Acid pKa: 14.660554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6393816
• LogD (pH = 7.4): 2.1035526
• Log P: 2.1722178
• 摩尔折射率: 108.9024 cm^3
• 极化性: 42.27017 Å^3
• 极化表面积: 86.36 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