N-[3-(1H-imidazol-1-yl)propyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 214618
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCCn2cncc2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCCn1cncc1
• InChI: InChI=1S/C24H29N3O5/c1-15-16(2)23(29)31-22-17-6-7-24(3,4)32-18(17)12-19(21(15)22)30-13-20(28)26-8-5-10-27-11-9-25-14-27/h9,11-12,14H,5-8,10,13H2,1-4H3,(H,26,28)
• InChIKey: CVNLJFRJWDBDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164270528
• PubChem CID: 4967939

理论计算性质

• Acid pKa: 14.775228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6733383
• LogD (pH = 7.4): 2.137509
• Log P: 2.2061744
• 摩尔折射率: 119.6911 cm^3
• 极化性: 45.989258 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 7
• 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