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

• ChemBase编号: 214424
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)C
• InChI: InChI=1S/C23H27NO4/c1-12(2)24-20(25)10-9-15-13(3)17-11-18-16-7-5-6-8-19(16)27-22(18)14(4)21(17)28-23(15)26/h11-12H,5-10H2,1-4H3,(H,24,25)
• InChIKey: VJFMMEUQHVWOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{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}-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-{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}-N-isopropylpropanamide

登记号

• PubChem SID: 164270334
• PubChem CID: 4869992

理论计算性质

• Acid pKa: 15.164418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.126209
• LogD (pH = 7.4): 4.1262093
• Log P: 4.1262093
• 摩尔折射率: 108.3374 cm^3
• 极化性: 42.416416 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