N3-[(1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 419206
• 分子式: C24H33N3O5S
• 平均质量: 475.60092
• 单一同位素质量: 475.21409217
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(O)CCCCC1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCC2(O)CCCCC2)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C24H33N3O5S/c1-3-19(20-8-7-13-33-20)26-23(30)18-15-27(11-12-32-2)14-17(21(18)28)22(29)25-16-24(31)9-5-4-6-10-24/h7-8,13-15,19,31H,3-6,9-12,16H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: SXMOPGXMIXJHMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210346
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2271657
• LogD (pH = 7.4): 2.2271657
• Log P: 2.2271664
• 摩尔折射率: 127.1824 cm^3
• 极化性: 48.869946 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.02
• LOG S: -6.27
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 8