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

• ChemBase编号: 219602
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCNC(=O)c2ccncc2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C26H29N3O6/c1-15-16(2)25(32)34-23-18-5-8-26(3,4)35-19(18)13-20(22(15)23)33-14-21(30)28-11-12-29-24(31)17-6-9-27-10-7-17/h6-7,9-10,13H,5,8,11-12,14H2,1-4H3,(H,28,30)(H,29,31)
• InChIKey: GXMIXEZSEDMOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-ylformamido)ethyl]-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-[2-(pyridin-4-ylformamido)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164275512
• PubChem CID: 16409498

理论计算性质

• Acid pKa: 14.002084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8945018
• LogD (pH = 7.4): 1.8976127
• Log P: 1.8976526
• 摩尔折射率: 128.7924 cm^3
• 极化性: 49.289467 Å^3
• 极化表面积: 115.85 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