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

• ChemBase编号: 219704
• 分子式: C29H34N2O6
• 平均质量: 506.59006
• 单一同位素质量: 506.24168682
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)Nc2ccc(CN3CCOCC3)cc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C29H34N2O6/c1-18-19(2)28(33)36-27-22-9-10-29(3,4)37-23(22)15-24(26(18)27)35-17-25(32)30-21-7-5-20(6-8-21)16-31-11-13-34-14-12-31/h5-8,15H,9-14,16-17H2,1-4H3,(H,30,32)
• InChIKey: FUIITMUAOIPTIA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275614
• PubChem CID: 16409596

理论计算性质

• Acid pKa: 12.572442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6135347
• LogD (pH = 7.4): 3.8718872
• Log P: 3.9797525
• 摩尔折射率: 142.0608 cm^3
• 极化性: 54.31324 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds