6-chloro-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)pyridine-3-carboxamide

• ChemBase编号: 227309
• 分子式: C27H24ClN3O5
• 平均质量: 505.94956
• 单一同位素质量: 505.14044856
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)c2cnc(cc2)Cl)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)c1ccc(nc1)Cl)C
• InChI: InChI=1S/C27H24ClN3O5/c1-15-4-5-17(10-20(15)30-27(33)18-6-7-23(28)29-13-18)24(32)21-12-19-16(8-9-31(21)2)11-22-26(25(19)34-3)36-14-35-22/h4-7,10-13H,8-9,14H2,1-3H3,(H,30,33)
• InChIKey: SVDMCBXQKYEFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-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)pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-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)pyridine-3-carboxamide

登记号

• PubChem SID: 164283219
• PubChem CID: 71754438

理论计算性质

• Acid pKa: 10.493126
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.2626963
• LogD (pH = 7.4): 4.267029
• Log P: 4.2674212
• 摩尔折射率: 140.3948 cm^3
• 极化性: 51.61182 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds