2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 435728
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c2c(n(c1C)CCCC)CCCC2=O)CC(=O)N(Cc1nocc1)C
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C20H27N3O3/c1-4-5-10-23-14(2)16(20-17(23)7-6-8-18(20)24)12-19(25)22(3)13-15-9-11-26-21-15/h9,11H,4-8,10,12-13H2,1-3H3
• InChIKey: KAOIKLDTQCTAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.282333
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3208869
• LogD (pH = 7.4): 2.320887
• Log P: 2.320887
• 摩尔折射率: 101.4926 cm^3
• 极化性: 37.940277 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.95
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5