(2R)-2-[2-(2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)acetamido]-2-phenylacetic acid

• ChemBase编号: 215729
• 分子式: C32H26FN3O8
• 平均质量: 599.5625432
• 单一同位素质量: 599.17039303
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)NCC(=O)NCC(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C32H26FN3O8/c1-17-21-11-23-24(18-7-9-20(33)10-8-18)16-43-25(23)13-26(21)44-32(42)22(17)12-27(37)34-14-28(38)35-15-29(39)36-30(31(40)41)19-5-3-2-4-6-19/h2-11,13,16,30H,12,14-15H2,1H3,(H,34,37)(H,35,38)(H,36,39)(H,40,41)/t30-/m1/s1
• InChIKey: BEKUYSXAYPATQD-SSEXGKCCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[2-(2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)acetamido]-2-phenylacetic acid
• IUPAC传统名: (R)-[2-(2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}acetamido)acetamido](phenyl)acetic acid

登记号

• PubChem SID: 164271639
• PubChem CID: 16406288

理论计算性质

• Acid pKa: 3.676235
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.35049748
• LogD (pH = 7.4): -1.1426406
• Log P: 2.172262
• 摩尔折射率: 153.4162 cm^3
• 极化性: 61.01888 Å^3
• 极化表面积: 164.04 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