N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-5-cyclopropyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 666456
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(C2CC2)onc1)C(=O)Nc1c(N2CC(CCC2)C)ccc(C(=O)N)c1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1cnoc1C1CC1)C(=O)N
• InChI: InChI=1S/C20H24N4O3/c1-12-3-2-8-24(11-12)17-7-6-14(19(21)25)9-16(17)23-20(26)15-10-22-27-18(15)13-4-5-13/h6-7,9-10,12-13H,2-5,8,11H2,1H3,(H2,21,25)(H,23,26)
• InChIKey: ILRHEPJRLIMFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-5-cyclopropyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-5-cyclopropyl-1,2-oxazole-4-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-5-cyclopropylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.437668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2255387
• LogD (pH = 7.4): 2.2266326
• Log P: 2.2270298
• 摩尔折射率: 105.4972 cm^3
• 极化性: 37.9741 Å^3
• 极化表面积: 101.46 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: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.59
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5