2-(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)acetic acid

• ChemBase编号: 200927
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC(=O)O
• InChI: InChI=1S/C20H19NO6/c1-10-12-6-14-11-4-2-3-5-15(11)26-17(14)8-16(12)27-20(25)13(10)7-18(22)21-9-19(23)24/h6,8H,2-5,7,9H2,1H3,(H,21,22)(H,23,24)
• InChIKey: UOBHIOWKLLBQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(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)acetic acid
• IUPAC传统名: (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)acetic acid

登记号

• PubChem SID: 164256837
• PubChem CID: 1805971

理论计算性质

• Acid pKa: 3.2823815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3267446
• LogD (pH = 7.4): -1.5569537
• Log P: 1.8728197
• 摩尔折射率: 95.6124 cm^3
• 极化性: 37.52016 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4
• 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