2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]acetic acid

• ChemBase编号: 191982
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NCC(=O)O)C)C
• Canonical SMILES: OC(=O)CNC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C18H19NO6/c1-9-6-13(24-10(2)17(22)19-8-15(20)21)16-11-4-3-5-12(11)18(23)25-14(16)7-9/h6-7,10H,3-5,8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: UPFABIXLERMYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]acetic acid
• IUPAC传统名: [2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]acetic acid

登记号

• PubChem SID: 164247892
• PubChem CID: 3698320

理论计算性质

• Acid pKa: 3.1203191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59540665
• LogD (pH = 7.4): -1.702079
• Log P: 1.756362
• 摩尔折射率: 87.8729 cm^3
• 极化性: 33.95331 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 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