1-(cyclohexylmethyl)-N5-[2-(3-methoxyphenyl)ethyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 607637
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCCc1cc(OC)ccc1)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C
• InChI: InChI=1S/C25H33N3O4/c1-27(2)25(31)22-17-28(15-19-8-5-4-6-9-19)16-21(23(22)29)24(30)26-13-12-18-10-7-11-20(14-18)32-3/h7,10-11,14,16-17,19H,4-6,8-9,12-13,15H2,1-3H3,(H,26,30)
• InChIKey: TVXYCQOXGJSGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N5-[2-(3-methoxyphenyl)ethyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N5-[2-(3-methoxyphenyl)ethyl]-N3,N3-dimethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-N,N-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.319506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8581748
• LogD (pH = 7.4): 2.858175
• Log P: 2.858175
• 摩尔折射率: 124.97 cm^3
• 极化性: 47.683914 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.92
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7