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

• ChemBase编号: 854695
• 分子式: C24H32ClN3O5
• 平均质量: 477.98098
• 单一同位素质量: 477.20304882
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NCCCOC(C)C
• Canonical SMILES: COCCn1cc(C(=O)NCCCOC(C)C)c(=O)c(c1)C(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C24H32ClN3O5/c1-17(2)33-12-5-9-26-23(30)20-15-28(11-13-32-3)16-21(22(20)29)24(31)27-10-8-18-6-4-7-19(25)14-18/h4,6-7,14-17H,5,8-13H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: CGMQKUXDPDSOTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -6.96

JChem

• 可自由旋转的化学键: 13
• 里宾斯基五规则: true
• Acid pKa: 14.477598
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.021323
• LogD (pH = 7.4): 2.0213234
• Log P: 2.0213234
• 摩尔折射率: 128.7897 cm^3
• 极化性: 49.188736 Å^3
• 极化表面积: 96.97 Å^2