6-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]hexanoic acid

• ChemBase编号: 200318
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NCCCCCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCCCCNC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C22H27NO6/c1-13-11-17(20-15-7-6-8-16(15)22(27)29-18(20)12-13)28-14(2)21(26)23-10-5-3-4-9-19(24)25/h11-12,14H,3-10H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: MMALLEVOGHZDKX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256228
• PubChem CID: 4254824

理论计算性质

• Acid pKa: 4.207523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8596051
• LogD (pH = 7.4): 0.14284964
• Log P: 3.171173
• 摩尔折射率: 106.5293 cm^3
• 极化性: 41.277256 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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