2-(3-{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}propanamido)acetic acid

• ChemBase编号: 201796
• 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)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC(=O)O
• InChI: InChI=1S/C21H21NO6/c1-11-12(6-7-19(23)22-10-20(24)25)21(26)28-17-9-18-15(8-14(11)17)13-4-2-3-5-16(13)27-18/h8-9H,2-7,10H2,1H3,(H,22,23)(H,24,25)
• InChIKey: FSHXJWCVFXFKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{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}propanamido)acetic acid
• IUPAC传统名: (3-{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}propanamido)acetic acid

登记号

• PubChem SID: 164257706
• PubChem CID: 1762198

理论计算性质

• Acid pKa: 3.3066468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14082316
• LogD (pH = 7.4): -1.1073004
• Log P: 2.3173883
• 摩尔折射率: 100.2134 cm^3
• 极化性: 39.35453 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