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

• ChemBase编号: 379278
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: s1c(nnc1C)SCCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H19N3OS2/c1-11-18-19-16(22-11)21-9-8-17-15(20)10-13-7-6-12-4-2-3-5-14(12)13/h2-5,13H,6-10H2,1H3,(H,17,20)
• InChIKey: KVJBUVAHJUDPQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5616217
• LogD (pH = 7.4): 2.5616243
• Log P: 2.5616243
• 摩尔折射率: 92.7694 cm^3
• 极化性: 34.97757 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.43
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6