6-(4-methyl-3-oxopiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 544379
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(=O)N(CC1)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C18H23N5O3/c1-3-4-14-9-15(26-21-14)11-20-18(25)13-5-6-16(19-10-13)23-8-7-22(2)17(24)12-23/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,20,25)
• InChIKey: URPXEFXEHWSVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methyl-3-oxopiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-methyl-3-oxopiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(4-methyl-3-oxopiperazin-1-yl)-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.253983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6930994
• LogD (pH = 7.4): 0.76376784
• Log P: 0.76475334
• 摩尔折射率: 98.101 cm^3
• 极化性: 36.01749 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.34
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6