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

• ChemBase编号: 224222
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)C2CCCC2)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C26H28N2O5/c1-28-12-11-18-13-22-25(33-15-32-22)24(31-2)20(18)14-21(28)23(29)16-7-9-19(10-8-16)27-26(30)17-5-3-4-6-17/h7-10,13-14,17H,3-6,11-12,15H2,1-2H3,(H,27,30)
• InChIKey: ASONAILTUKNPBR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280132
• PubChem CID: 51052207

理论计算性质

• Acid pKa: 13.439803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9572403
• LogD (pH = 7.4): 3.9621463
• Log P: 3.9622097
• 摩尔折射率: 127.5751 cm^3
• 极化性: 47.690945 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