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

• ChemBase编号: 778742
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c1-12(2)17-11-15(20-23-17)18(22)19-8-9-21-13(3)10-14-6-4-5-7-16(14)21/h4-7,10-12H,8-9H2,1-3H3,(H,19,22)
• InChIKey: UTVKJMGGFMJPMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2087348
• LogD (pH = 7.4): 3.2087307
• Log P: 3.2087348
• 摩尔折射率: 90.4703 cm^3
• 极化性: 34.838257 Å^3
• 极化表面积: 60.06 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: 3.0
• LOG S: -4.03
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5