(2S)-5-(carbamoylamino)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}pentanoic acid

• ChemBase编号: 206004
• 分子式: C27H26ClN3O7
• 平均质量: 539.96424
• 单一同位素质量: 539.14592787
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C27H26ClN3O7/c1-13-17-10-19-20(15-5-7-16(28)8-6-15)12-37-23(19)14(2)24(17)38-26(35)18(13)11-22(32)31-21(25(33)34)4-3-9-30-27(29)36/h5-8,10,12,21H,3-4,9,11H2,1-2H3,(H,31,32)(H,33,34)(H3,29,30,36)/t21-/m0/s1
• InChIKey: POWVSHRRZOGRCN-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-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)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}pentanoic acid

登记号

• PubChem SID: 164261914
• PubChem CID: 1806452

理论计算性质

• Acid pKa: 3.458051
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.8667893
• LogD (pH = 7.4): -0.48873648
• Log P: 2.8987591
• 摩尔折射率: 138.4065 cm^3
• 极化性: 55.324677 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