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}-N-(propan-2-yl)propanamide

• ChemBase编号: 214397
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C22H25NO4/c1-12(2)23-21(24)9-8-14-13(3)16-10-17-15-6-4-5-7-18(15)26-20(17)11-19(16)27-22(14)25/h10-12H,4-9H2,1-3H3,(H,23,24)
• InChIKey: LGCMFUMJHPHIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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}-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-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}propanamide

登记号

• PubChem SID: 164270307
• PubChem CID: 4869946

理论计算性质

• Acid pKa: 15.067657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6127872
• LogD (pH = 7.4): 3.612788
• Log P: 3.612788
• 摩尔折射率: 103.2962 cm^3
• 极化性: 40.65029 Å^3
• 极化表面积: 68.54 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