N-(2,2-dimethyloxan-4-yl)-2-oxo-6-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 736654
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC=C(CC1)c1ccccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(=CC1)c1ccccc1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H31N3O3/c1-25(2)16-20(12-15-31-25)26-23(29)22-9-8-21(27-24(22)30)17-28-13-10-19(11-14-28)18-6-4-3-5-7-18/h3-10,20H,11-17H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: JKZWXJRTRKUVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-oxo-6-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-oxo-6-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.167506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22313201
• LogD (pH = 7.4): 1.3844794
• Log P: 1.703336
• 摩尔折射率: 124.9422 cm^3
• 极化性: 47.11661 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -5.5
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5