N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 737183
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1cscc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NCc1ccsc1)NC1CCCCCCC1
• InChI: InChI=1S/C25H33N3O4S/c29-23-21(24(30)26-13-18-10-12-33-17-18)15-28(14-20-9-6-11-32-20)16-22(23)25(31)27-19-7-4-2-1-3-5-8-19/h10,12,15-17,19-20H,1-9,11,13-14H2,(H,26,30)(H,27,31)
• InChIKey: PMONIRJIRHRZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-N'-(3-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.712851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.276664
• LogD (pH = 7.4): 3.2766645
• Log P: 3.2766647
• 摩尔折射率: 128.6868 cm^3
• 极化性: 49.33313 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -7.0
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7