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

• ChemBase编号: 553875
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N(C(C)C)C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C26H35N3O4/c1-19(2)28(3)25(32)22-17-29(14-15-33-4)16-21(23(22)30)24(31)27-18-26(12-8-9-13-26)20-10-6-5-7-11-20/h5-7,10-11,16-17,19H,8-9,12-15,18H2,1-4H3,(H,27,31)
• InChIKey: LAWHXXZIGPTIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N3-methyl-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-N3-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-isopropyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N5-[(1-phenylcyclopentyl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-isopropyl-1-(2-methoxyethyl)-N-methyl-4-oxo-N'-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.422654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.796355
• LogD (pH = 7.4): 2.7963557
• Log P: 2.7963557
• 摩尔折射率: 129.2422 cm^3
• 极化性: 49.539436 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -5.25
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7