N-(butan-2-yl)-2-(2,3-dihydro-1H-indol-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 538230
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)C(=O)N(Cc2cnccc2)C(CC)C)c2c(CC1)cccc2
• Canonical SMILES: CCC(N(C(=O)C(=O)N1CCc2c1cccc2)Cc1cccnc1)C
• InChI: InChI=1S/C20H23N3O2/c1-3-15(2)23(14-16-7-6-11-21-13-16)20(25)19(24)22-12-10-17-8-4-5-9-18(17)22/h4-9,11,13,15H,3,10,12,14H2,1-2H3
• InChIKey: KGIXQMSKKMLPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(2,3-dihydro-1H-indol-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-(2,3-dihydro-1H-indol-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.44537
• LogD (pH = 7.4): 2.516611
• Log P: 2.5176206
• 摩尔折射率: 96.9041 cm^3
• 极化性: 37.26543 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 3.44
• LOG S: -3.3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5