2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 379816
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(n(ccn1)C)SCCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C17H21N3OS/c1-20-10-8-19-17(20)22-11-9-18-16(21)12-14-7-6-13-4-2-3-5-15(13)14/h2-5,8,10,14H,6-7,9,11-12H2,1H3,(H,18,21)
• InChIKey: PXHLJLMTWCIDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.632075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5910788
• LogD (pH = 7.4): 2.765833
• Log P: 2.7687194
• 摩尔折射率: 90.849 cm^3
• 极化性: 34.853943 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.9
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6