N3-benzyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 615093
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: CC(n1cc(C(=O)NCC2(CCOCC2)c2ccccc2)c(=O)c(c1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C29H33N3O4/c1-21(2)32-18-24(27(34)30-17-22-9-5-3-6-10-22)26(33)25(19-32)28(35)31-20-29(13-15-36-16-14-29)23-11-7-4-8-12-23/h3-12,18-19,21H,13-17,20H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: XZOIPSXWWAEDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-1-isopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-benzyl-1-isopropyl-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: 14.824958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0962
• LogD (pH = 7.4): 3.0962005
• Log P: 3.0962005
• 摩尔折射率: 140.0641 cm^3
• 极化性: 53.603092 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: 1.94
• LOG S: -6.28
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7