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-(2-methylpropyl)propanamide

• ChemBase编号: 214666
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C23H27NO4/c1-13(2)12-24-22(25)9-8-15-14(3)17-10-18-16-6-4-5-7-19(16)27-21(18)11-20(17)28-23(15)26/h10-11,13H,4-9,12H2,1-3H3,(H,24,25)
• InChIKey: ZNRJQKOWCXZWMN-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-(2-methylpropyl)propanamide
• 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}-N-(2-methylpropyl)propanamide

登记号

• PubChem SID: 164270576
• PubChem CID: 4968031

理论计算性质

• Acid pKa: 15.223937
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0837064
• LogD (pH = 7.4): 4.0837083
• Log P: 4.0837083
• 摩尔折射率: 107.873 cm^3
• 极化性: 42.492496 Å^3
• 极化表面积: 68.54 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