N-[4-(benzyloxy)phenyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 196873
• 分子式: C30H27NO5
• 平均质量: 481.53908
• 单一同位素质量: 481.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C30H27NO5/c1-18-20(3)35-27-16-28-26(15-25(18)27)19(2)24(30(33)36-28)13-14-29(32)31-22-9-11-23(12-10-22)34-17-21-7-5-4-6-8-21/h4-12,15-16H,13-14,17H2,1-3H3,(H,31,32)
• InChIKey: JJWJTTNTGQVBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(benzyloxy)phenyl]-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[4-(benzyloxy)phenyl]-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164252783
• PubChem CID: 1749829

理论计算性质

• Acid pKa: 14.748168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.92041
• LogD (pH = 7.4): 5.92041
• Log P: 5.92041
• 摩尔折射率: 139.4402 cm^3
• 极化性: 53.87126 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 7
• 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