4-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase编号: 205504
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCCCC(=O)O
• InChI: InChI=1S/C24H29NO6/c1-13-15(8-9-19(26)25-10-6-7-20(27)28)23(29)31-22-14(2)21-17(11-16(13)22)18(12-30-21)24(3,4)5/h11-12H,6-10H2,1-5H3,(H,25,26)(H,27,28)
• InChIKey: NPNXPEDOEOOBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC传统名: 4-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

登记号

• PubChem SID: 164261414
• PubChem CID: 1773514

理论计算性质

• Acid pKa: 4.381307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.536325
• LogD (pH = 7.4): 0.7828422
• Log P: 3.685192
• 摩尔折射率: 115.8612 cm^3
• 极化性: 45.587822 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