2-{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-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 213789
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCN1CCOCC1
• InChI: InChI=1S/C25H30N2O5/c1-16-18-13-20-17-5-2-3-6-21(17)31-23(20)15-22(18)32-25(29)19(16)14-24(28)26-7-4-8-27-9-11-30-12-10-27/h13,15H,2-12,14H2,1H3,(H,26,28)
• InChIKey: PQZACVQNFPOYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{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-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{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-[3-(morpholin-4-yl)propyl]acetamide

登记号

• PubChem SID: 164269699
• PubChem CID: 4868932

理论计算性质

• Acid pKa: 14.721511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7417764
• LogD (pH = 7.4): 2.1082785
• Log P: 2.25494
• 摩尔折射率: 121.4868 cm^3
• 极化性: 47.668507 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6
• 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