2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetic acid

• ChemBase编号: 199913
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NCC(=O)O)C)CCC3
• Canonical SMILES: OC(=O)CNC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C18H19NO6/c1-9-14(24-10(2)17(22)19-8-15(20)21)7-6-12-11-4-3-5-13(11)18(23)25-16(9)12/h6-7,10H,3-5,8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: OXJHJQOKTYQZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetic acid
• IUPAC传统名: [2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetic acid

登记号

• PubChem SID: 164255823
• PubChem CID: 3754788

理论计算性质

• Acid pKa: 3.3307219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3972997
• LogD (pH = 7.4): -1.6630486
• Log P: 1.756362
• 摩尔折射率: 87.8729 cm^3
• 极化性: 33.953243 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