1-benzyl-N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 391519
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C26H27N3O4/c1-2-27-25(31)21-16-29(15-18-8-4-3-5-9-18)17-22(24(21)30)26(32)28-14-23-20-11-7-6-10-19(20)12-13-33-23/h3-11,16-17,23H,2,12-15H2,1H3,(H,27,31)(H,28,32)
• InChIKey: VPBWJWJKAWTRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N5-ethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.798219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5231867
• LogD (pH = 7.4): 2.523187
• Log P: 2.523187
• 摩尔折射率: 126.4946 cm^3
• 极化性: 47.997963 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -6.6
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6