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)cyclopropanecarboxamide

• ChemBase编号: 226744
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C25H26N2O5/c1-14-4-5-17(10-19(14)26-25(29)15-6-7-15)22(28)20-12-18-16(8-9-27(20)2)11-21-24(23(18)30-3)32-13-31-21/h4-5,10-12,15H,6-9,13H2,1-3H3,(H,26,29)
• InChIKey: RTTMYCWKMZVBTI-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)cyclopropanecarboxamide
• 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)cyclopropanecarboxamide

登记号

• PubChem SID: 164282654
• PubChem CID: 71753897

理论计算性质

• Acid pKa: 13.8221855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5817473
• LogD (pH = 7.4): 3.5864334
• Log P: 3.5864937
• 摩尔折射率: 123.4143 cm^3
• 极化性: 45.777775 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