N3-benzyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 349025
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H31N3O4/c33-26-24(27(34)30-17-21-7-3-1-4-8-21)18-32(23-11-12-23)19-25(26)28(35)31-20-29(13-15-36-16-14-29)22-9-5-2-6-10-22/h1-10,18-19,23H,11-17,20H2,(H,30,34)(H,31,35)
• InChIKey: TXEOFQQDBBJSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-benzyl-1-cyclopropyl-4-oxo-N'-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.755342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7883816
• LogD (pH = 7.4): 2.788382
• Log P: 2.788382
• 摩尔折射率: 138.1079 cm^3
• 极化性: 52.87531 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -6.11
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8