4-(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase编号: 204306
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCCCC(=O)O
• InChI: InChI=1S/C23H27NO6/c1-13-14(7-8-20(25)24-9-5-6-21(26)27)22(28)30-19-11-18-16(10-15(13)19)17(12-29-18)23(2,3)4/h10-12H,5-9H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: ROXOIUFTQOSJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC传统名: 4-(3-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

登记号

• PubChem SID: 164260216
• PubChem CID: 1768359

理论计算性质

• Acid pKa: 4.381307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0229037
• LogD (pH = 7.4): 0.26942083
• Log P: 3.1717706
• 摩尔折射率: 110.82 cm^3
• 极化性: 43.824326 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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