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-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 213842
• 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)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCN1CCOCC1
• InChI: InChI=1S/C25H30N2O5/c1-16-17(6-7-24(28)26-8-9-27-10-12-30-13-11-27)25(29)32-22-15-23-20(14-19(16)22)18-4-2-3-5-21(18)31-23/h14-15H,2-13H2,1H3,(H,26,28)
• InChIKey: LYAMBDHIGMZWFI-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-(morpholin-4-yl)ethyl]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-(morpholin-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164269752
• PubChem CID: 4869009

理论计算性质

• Acid pKa: 15.172706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8444598
• LogD (pH = 7.4): 2.6117682
• Log P: 2.639549
• 摩尔折射率: 121.2224 cm^3
• 极化性: 47.668575 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