2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 861641
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(cn(c2c1cccc2)CC(=O)NCc1nocc1)C(=O)C1CC1
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C1CC1)NCc1nocc1
• InChI: InChI=1S/C18H17N3O3/c22-17(19-9-13-7-8-24-20-13)11-21-10-15(18(23)12-5-6-12)14-3-1-2-4-16(14)21/h1-4,7-8,10,12H,5-6,9,11H2,(H,19,22)
• InChIKey: BTWVVQXLLNQIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-cyclopropanecarbonylindol-1-yl)-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[3-(cyclopropylcarbonyl)-1H-indol-1-yl]-N-(isoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.041373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6983347
• LogD (pH = 7.4): 1.6983339
• Log P: 1.6983348
• 摩尔折射率: 88.1791 cm^3
• 极化性: 34.53282 Å^3
• 极化表面积: 77.13 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: 0.32
• LOG S: -3.14
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6