N'-(3-chloro-4-methylphenyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanediamide

• ChemBase编号: 579920
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: n1c(cc(o1)CNC(=O)CC(=O)Nc1cc(c(cc1)C)Cl)c1ncccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)C)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H17ClN4O3/c1-12-5-6-13(8-15(12)20)23-19(26)10-18(25)22-11-14-9-17(24-27-14)16-4-2-3-7-21-16/h2-9H,10-11H2,1H3,(H,22,25)(H,23,26)
• InChIKey: RVHCYFIWCQOPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-methylphenyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanediamide
• IUPAC传统名: N'-(3-chloro-4-methylphenyl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanediamide
• 别名: N-(3-chloro-4-methylphenyl)-N'-[(3-pyridin-2-ylisoxazol-5-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.456062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8476486
• LogD (pH = 7.4): 2.8476539
• Log P: 2.8476574
• 摩尔折射率: 101.9974 cm^3
• 极化性: 39.387146 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 2.52
• LOG S: -4.16
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6