N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 518396
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C20H23N3O2/c1-13(2)9-16-11-19(25-22-16)20(24)23(17-4-5-17)12-14-3-6-18-15(10-14)7-8-21-18/h3,6-8,10-11,13,17,21H,4-5,9,12H2,1-2H3
• InChIKey: BQGPCNURLQVHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.408274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4080775
• LogD (pH = 7.4): 3.4080782
• Log P: 3.4080782
• 摩尔折射率: 97.5276 cm^3
• 极化性: 37.867577 Å^3

Provided by Chembridge

• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.39