2-(2-{2,7-dimethyl-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: 201912
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCC(=O)O
• InChI: InChI=1S/C21H21NO6/c1-10-13-7-15-12-5-3-4-6-16(12)27-20(15)11(2)19(13)28-21(26)14(10)8-17(23)22-9-18(24)25/h7H,3-6,8-9H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: HGUMYHBRSZJMAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2,7-dimethyl-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-{2,7-dimethyl-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: 164257822
• PubChem CID: 1762514

理论计算性质

• Acid pKa: 3.2983716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20183799
• LogD (pH = 7.4): -1.0402045
• Log P: 2.386241
• 摩尔折射率: 100.6536 cm^3
• 极化性: 39.280888 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