N3-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N5-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 708445
• 分子式: C28H30FN3O4
• 平均质量: 491.5539032
• 单一同位素质量: 491.22203468
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NCCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C28H30FN3O4/c29-22-9-4-8-21(16-22)12-14-31-28(35)25-19-32(17-23-10-5-15-36-23)18-24(26(25)33)27(34)30-13-11-20-6-2-1-3-7-20/h1-4,6-9,16,18-19,23H,5,10-15,17H2,(H,30,34)(H,31,35)
• InChIKey: ALAHEQUGAIEMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N5-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N5-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-4-oxo-N'-(2-phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.498755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.252312
• LogD (pH = 7.4): 3.2523122
• Log P: 3.2523122
• 摩尔折射率: 135.7038 cm^3
• 极化性: 51.438374 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -8.16
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 10