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

• ChemBase编号: 204056
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C21H23NO6/c1-11-12(5-6-18(23)22-9-19(24)25)20(26)28-17-8-16-14(7-13(11)17)15(10-27-16)21(2,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: MGIBXTBXQOHZMC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259966
• PubChem CID: 1767641

理论计算性质

• Acid pKa: 3.3056874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46862128
• LogD (pH = 7.4): -0.7787973
• Log P: 2.6460967
• 摩尔折射率: 101.3656 cm^3
• 极化性: 40.1504 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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