(2S)-2-[6-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]-3-phenylpropanoic acid

• ChemBase编号: 215503
• 分子式: C36H36N2O7
• 平均质量: 608.68024
• 单一同位素质量: 608.2522515
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCCCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCCCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C36H36N2O7/c1-23-26(36(43)45-32-21-31-28(20-27(23)32)29(22-44-31)25-13-7-3-8-14-25)16-17-33(39)37-18-10-4-9-15-34(40)38-30(35(41)42)19-24-11-5-2-6-12-24/h2-3,5-8,11-14,20-22,30H,4,9-10,15-19H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t30-/m0/s1
• InChIKey: GBNYVWKMSCWWQK-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[6-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[6-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)hexanamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164271413
• PubChem CID: 16406083

理论计算性质

• Acid pKa: 4.1301794
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.8978806
• LogD (pH = 7.4): 2.203139
• Log P: 5.2828846
• 摩尔折射率: 168.4087 cm^3
• 极化性: 67.487495 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 14
• 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