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

• ChemBase编号: 770107
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2ON=C(C2)C)CC1)C
• Canonical SMILES: O=C(C1ON=C(C1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H23N5O3/c1-11-7-14(24-19-11)16(23)17-9-12-3-5-21(6-4-12)13-8-15(22)20(2)18-10-13/h8,10,12,14H,3-7,9H2,1-2H3,(H,17,23)
• InChIKey: XYZOCVWUXPARIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.814677
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5780638
• LogD (pH = 7.4): -0.5619109
• Log P: -0.56170106
• 摩尔折射率: 90.0207 cm^3
• 极化性: 33.54473 Å^3
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.51
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 4