(2S)-5-(carbamoylamino)-2-{2-[3-(4-chlorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}pentanoic acid

• ChemBase编号: 206664
• 分子式: C26H24ClN3O7
• 平均质量: 525.93766
• 单一同位素质量: 525.1302778
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Cl)c2)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Cl)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C26H24ClN3O7/c1-13-16-9-18-19(14-4-6-15(27)7-5-14)12-36-21(18)11-22(16)37-25(34)17(13)10-23(31)30-20(24(32)33)3-2-8-29-26(28)35/h4-7,9,11-12,20H,2-3,8,10H2,1H3,(H,30,31)(H,32,33)(H3,28,29,35)/t20-/m0/s1
• InChIKey: QOXOOYWGWIEWCT-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-{2-[3-(4-chlorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-{2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}pentanoic acid

登记号

• PubChem SID: 164262574
• PubChem CID: 1776791

理论计算性质

• Acid pKa: 3.4464557
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.34224576
• LogD (pH = 7.4): -1.0053598
• Log P: 2.3853378
• 摩尔折射率: 133.3653 cm^3
• 极化性: 53.564037 Å^3
• 极化表面积: 160.96 Å^2
• 可自由旋转的化学键: 9
• 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