N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 676928
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(noc(c1)CCC)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C17H21N3O2/c1-3-5-13-10-14(20-22-13)17(21)19-16(12-7-8-12)15-11(2)6-4-9-18-15/h4,6,9-10,12,16H,3,5,7-8H2,1-2H3,(H,19,21)
• InChIKey: RHMBKVVCNOMPOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[cyclopropyl(3-methyl-2-pyridinyl)methyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.398505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0124638
• LogD (pH = 7.4): 3.0582159
• Log P: 3.058838
• 摩尔折射率: 84.0398 cm^3
• 极化性: 31.707058 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 2.01
• LOG S: -1.8
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6