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

• ChemBase编号: 730473
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)NCCCn1cncc1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C22H32N4O3/c1-17-14-20(27)21(22(28)24-8-5-10-25-11-9-23-16-25)19(26(17)12-13-29-2)15-18-6-3-4-7-18/h9,11,14,16,18H,3-8,10,12-13,15H2,1-2H3,(H,24,28)
• InChIKey: MIWYHLRAHIONOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.358859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1315176
• LogD (pH = 7.4): 1.5956889
• Log P: 1.6643543
• 摩尔折射率: 116.2653 cm^3
• 极化性: 43.31036 Å^3
• 极化表面积: 76.46 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: 1.17
• LOG S: -4.35
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 9