2-(2-methoxyethyl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 225812
• 分子式: C26H30N2O5
• 平均质量: 450.5268
• 单一同位素质量: 450.21547207
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCOCC2)c2ccc(cc2)OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C26H30N2O5/c1-31-16-13-28-17-23(21-5-3-4-6-22(21)25(28)30)24(29)27-18-26(11-14-33-15-12-26)19-7-9-20(32-2)10-8-19/h3-10,17H,11-16,18H2,1-2H3,(H,27,29)
• InChIKey: WYUQSAJVKRALLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164281722
• PubChem CID: 71753582

理论计算性质

• Acid pKa: 15.162743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1845722
• LogD (pH = 7.4): 2.18467
• Log P: 2.1846714
• 摩尔折射率: 126.3439 cm^3
• 极化性: 48.334957 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 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