N-[3-(1H-imidazol-1-yl)propyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 211428
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCn1cncc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCCn1cncc1
• InChI: InChI=1S/C23H25N3O4/c1-13-16(4)29-21-15(3)22-18(10-17(13)21)14(2)19(23(28)30-22)11-20(27)25-6-5-8-26-9-7-24-12-26/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,25,27)
• InChIKey: GCTLXFCMTTVJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164267338
• PubChem CID: 4838327

理论计算性质

• Acid pKa: 14.709731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.838943
• LogD (pH = 7.4): 2.303114
• Log P: 2.3717792
• 摩尔折射率: 114.0521 cm^3
• 极化性: 44.031868 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