N5-[2-(3-chlorophenyl)ethyl]-N3-(cyclopropylmethyl)-1-(2-methoxyethyl)-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 422905
• 分子式: C25H32ClN3O4
• 平均质量: 473.99228
• 单一同位素质量: 473.2081342
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N(CC1CC1)CCC
• InChI: InChI=1S/C25H32ClN3O4/c1-3-11-29(15-19-7-8-19)25(32)22-17-28(12-13-33-2)16-21(23(22)30)24(31)27-10-9-18-5-4-6-20(26)14-18/h4-6,14,16-17,19H,3,7-13,15H2,1-2H3,(H,27,31)
• InChIKey: NIXURCJLVGCYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[2-(3-chlorophenyl)ethyl]-N3-(cyclopropylmethyl)-1-(2-methoxyethyl)-4-oxo-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-[2-(3-chlorophenyl)ethyl]-N3-(cyclopropylmethyl)-1-(2-methoxyethyl)-4-oxo-N3-propylpyridine-3,5-dicarboxamide
• 别名: N'-[2-(3-chlorophenyl)ethyl]-N-(cyclopropylmethyl)-1-(2-methoxyethyl)-4-oxo-N-propyl-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.774862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1185384
• LogD (pH = 7.4): 3.1185398
• Log P: 3.1185398
• 摩尔折射率: 129.8247 cm^3
• 极化性: 49.58622 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -6.05
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9