N-cyclopropyl-3-ethyl-N-(1H-indol-5-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 518895
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C(=O)(c1c(onc1CC)C)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CCc1noc(c1C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C19H21N3O2/c1-3-16-18(12(2)24-21-16)19(23)22(15-5-6-15)11-13-4-7-17-14(10-13)8-9-20-17/h4,7-10,15,20H,3,5-6,11H2,1-2H3
• InChIKey: ILLXZCIBWASKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-ethyl-N-(1H-indol-5-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-3-ethyl-N-(1H-indol-5-ylmethyl)-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-cyclopropyl-3-ethyl-N-(1H-indol-5-ylmethyl)-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9560437
• LogD (pH = 7.4): 2.9560506
• Log P: 2.9560506
• 摩尔折射率: 93.6502 cm^3
• 极化性: 35.94323 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.1
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5