4-chloro-3-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase编号: 517979
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: C(=O)(c1cc(NC(=O)NCC2ON=C(C2)CC)c(cc1)Cl)NC(C)C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1cc(ccc1Cl)C(=O)NC(C)C
• InChI: InChI=1S/C17H23ClN4O3/c1-4-12-8-13(25-22-12)9-19-17(24)21-15-7-11(5-6-14(15)18)16(23)20-10(2)3/h5-7,10,13H,4,8-9H2,1-3H3,(H,20,23)(H2,19,21,24)
• InChIKey: HCAKAYRAGULHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-chloro-3-({[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl}amino)-N-isopropylbenzamide
• 别名: 4-chloro-3-[({[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}carbonyl)amino]-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 12.022069
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5719821
• LogD (pH = 7.4): 2.5736396
• Log P: 2.5736709
• 摩尔折射率: 97.4089 cm^3
• 极化性: 36.55828 Å^3
• 极化表面积: 91.82 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: 4
• 质子供体: 3
• Log P: 2.98
• LOG S: -4.42
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 6