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

• ChemBase编号: 419981
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C19H21N3O2/c1-3-17-21-12(2)18(24-17)19(23)22(15-5-6-15)11-13-4-7-16-14(10-13)8-9-20-16/h4,7-10,15,20H,3,5-6,11H2,1-2H3
• InChIKey: AGGXDOLCLUMDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-ethyl-N-(1H-indol-5-ylmethyl)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-N-(1H-indol-5-ylmethyl)-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-cyclopropyl-2-ethyl-N-(1H-indol-5-ylmethyl)-4-methyl-1,3-oxazole-5-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): 2.3769004
• LogD (pH = 7.4): 2.3769011
• Log P: 2.3769011
• 摩尔折射率: 92.0861 cm^3
• 极化性: 35.946434 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: 1.08
• LOG S: -2.47
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5