2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 577375
• 分子式: C23H37N3O4
• 平均质量: 419.55758
• 单一同位素质量: 419.27840668
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C23H37N3O4/c1-18-16-21(27)22(23(28)24-8-5-9-25-10-14-30-15-11-25)20(26(18)12-13-29-2)17-19-6-3-4-7-19/h16,19H,3-15,17H2,1-2H3,(H,24,28)
• InChIKey: HSNJUXRDUYAAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxopyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-N-[3-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5173855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6616607
• LogD (pH = 7.4): 1.5214782
• Log P: 1.5575714
• 摩尔折射率: 121.4184 cm^3
• 极化性: 45.75872 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.42
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 9