N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 584377
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: N1=C(CC(C(=O)Nc2c(N3CCN(CC3)CC)c(Cl)ccc2)O1)C(C)C
• Canonical SMILES: CCN1CCN(CC1)c1c(cccc1Cl)NC(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C19H27ClN4O2/c1-4-23-8-10-24(11-9-23)18-14(20)6-5-7-15(18)21-19(25)17-12-16(13(2)3)22-26-17/h5-7,13,17H,4,8-12H2,1-3H3,(H,21,25)
• InChIKey: PUTVJFLEXCHTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-isopropyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1989007
• LogD (pH = 7.4): 3.568991
• Log P: 3.7158418
• 摩尔折射率: 105.9798 cm^3
• 极化性: 39.979645 Å^3
• 极化表面积: 57.17 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: 1
• Log P: 3.56
• LOG S: -5.0
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 5