2-ethyl-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 504215
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H25N5O3/c1-4-15-21-12(2)17(26-15)18(25)19-10-13-5-7-23(8-6-13)14-9-16(24)22(3)20-11-14/h9,11,13H,4-8,10H2,1-3H3,(H,19,25)
• InChIKey: QZRKOBPKXRVVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.941978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23601249
• LogD (pH = 7.4): -0.23601088
• Log P: -0.23601075
• 摩尔折射率: 99.1119 cm^3
• 极化性: 36.227158 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.23
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5