N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 620598
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: c1(C(=O)N(Cc2cnc(Cl)cc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1ccc(nc1)Cl)C)C
• InChI: InChI=1S/C15H18ClN3O2/c1-10(2)6-12-7-13(21-18-12)15(20)19(3)9-11-4-5-14(16)17-8-11/h4-5,7-8,10H,6,9H2,1-3H3
• InChIKey: KKZGUYYOTCXAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(6-chloro-3-pyridinyl)methyl]-3-isobutyl-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4502916
• LogD (pH = 7.4): 2.450301
• Log P: 2.4503012
• 摩尔折射率: 82.9391 cm^3
• 极化性: 30.794785 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 0.92
• LOG S: -2.23
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5