N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)cyclopentanecarboxamide

• ChemBase编号: 226609
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)C2CCCC2)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)C1CCCC1)C
• InChI: InChI=1S/C27H30N2O5/c1-16-8-9-19(12-21(16)28-27(31)17-6-4-5-7-17)24(30)22-14-20-18(10-11-29(22)2)13-23-26(25(20)32-3)34-15-33-23/h8-9,12-14,17H,4-7,10-11,15H2,1-3H3,(H,28,31)
• InChIKey: ICIIKZXFDLCKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)cyclopentanecarboxamide
• IUPAC传统名: N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)cyclopentanecarboxamide

登记号

• PubChem SID: 164282519
• PubChem CID: 71753769

理论计算性质

• Acid pKa: 13.822217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.470885
• LogD (pH = 7.4): 4.4755707
• Log P: 4.475631
• 摩尔折射率: 132.6163 cm^3
• 极化性: 49.45419 Å^3
• 极化表面积: 77.1 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