(2S)-4-methyl-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]pentanoic acid

• ChemBase编号: 192046
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)CC(C)C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C(Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C)C
• InChI: InChI=1S/C23H29NO6/c1-12(2)9-17(22(26)27)24-21(25)14(4)29-18-10-13(3)11-19-20(18)15-7-5-6-8-16(15)23(28)30-19/h10-12,14,17H,5-9H2,1-4H3,(H,24,25)(H,26,27)/t14?,17-/m0/s1
• InChIKey: URQIILWNBLGRRJ-JRZJBTRGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]pentanoic acid

登记号

• PubChem SID: 164247956
• PubChem CID: 16397781

理论计算性质

• Acid pKa: 3.3921015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9286801
• LogD (pH = 7.4): 0.6189058
• Log P: 4.023805
• 摩尔折射率: 110.6414 cm^3
• 极化性: 43.111134 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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