2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

• ChemBase编号: 467306
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: n1nc(c(s1)CNC(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1snnc1C
• InChI: InChI=1S/C15H17N3OS/c1-10-14(20-18-17-10)9-16-15(19)8-12-7-6-11-4-2-3-5-13(11)12/h2-5,12H,6-9H2,1H3,(H,16,19)
• InChIKey: VRVPOWLHZNOVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.855456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3860302
• LogD (pH = 7.4): 2.3860312
• Log P: 2.3860312
• 摩尔折射率: 79.7593 cm^3
• 极化性: 30.068325 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.73
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4