3-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)propanoic acid

• ChemBase编号: 200368
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCC(=O)O
• InChI: InChI=1S/C21H21NO6/c1-11-13-8-15-12-4-2-3-5-16(12)27-18(15)10-17(13)28-21(26)14(11)9-19(23)22-7-6-20(24)25/h8,10H,2-7,9H2,1H3,(H,22,23)(H,24,25)
• InChIKey: AEVSEJRAHLUEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)propanoic acid
• IUPAC传统名: 3-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164256278
• PubChem CID: 1757707

理论计算性质

• Acid pKa: 3.7135665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3241307
• LogD (pH = 7.4): -1.1901252
• Log P: 2.1098323
• 摩尔折射率: 100.3118 cm^3
• 极化性: 39.35446 Å^3
• 极化表面积: 105.84 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