N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 436661
• 分子式: C17H18N2OS
• 平均质量: 298.40262
• 单一同位素质量: 298.11398421
• SMILES: C1(N(C(=O)CSc2ccncc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)CSc1ccncc1
• InChI: InChI=1S/C17H18N2OS/c1-19(15-10-13-4-2-3-5-14(13)11-15)17(20)12-21-16-6-8-18-9-7-16/h2-9,15H,10-12H2,1H3
• InChIKey: HPUMHYVLPSFLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.841755
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2017012
• LogD (pH = 7.4): 2.3021505
• Log P: 2.3036394
• 摩尔折射率: 86.8552 cm^3
• 极化性: 33.600327 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.31
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4