N-cyclopropyl-3-(3,4-dimethoxyphenyl)-3-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamide

• ChemBase编号: 218296
• 分子式: C30H32N2O7
• 平均质量: 532.58428
• 单一同位素质量: 532.22095137
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(CC(=O)NC1CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)NC1CC1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C30H32N2O7/c1-16-15-38-25-14-26-22(12-21(16)25)17(2)20(30(35)39-26)8-10-28(33)32-23(13-29(34)31-19-6-7-19)18-5-9-24(36-3)27(11-18)37-4/h5,9,11-12,14-15,19,23H,6-8,10,13H2,1-4H3,(H,31,34)(H,32,33)
• InChIKey: CCMUNTNBJDETOZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274206
• PubChem CID: 16408268

理论计算性质

• Acid pKa: 13.665774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2026699
• LogD (pH = 7.4): 3.20267
• Log P: 3.20267
• 摩尔折射率: 143.5796 cm^3
• 极化性: 56.5794 Å^3
• 极化表面积: 116.1 Å^2
• 可自由旋转的化学键: 10
• 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