N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 433185
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(ocn1)C(C)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1ncoc1C(C)C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H21N3O2/c1-12(2)16-15(19-11-22-16)17(21)18-8-10-20-9-7-13-5-3-4-6-14(13)20/h3-6,11-12H,7-10H2,1-2H3,(H,18,21)
• InChIKey: QYOITGIVJQPRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-isopropyl-1,3-oxazole-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-isopropyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.162319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4046938
• LogD (pH = 7.4): 2.4119208
• Log P: 2.4120138
• 摩尔折射率: 86.343 cm^3
• 极化性: 31.898277 Å^3
• 极化表面积: 58.37 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: 2.05
• LOG S: -3.13
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5