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

• ChemBase编号: 523560
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: n1nc(sc1CNC(=O)CC1c2c(CC1)cccc2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C16H19N3OS/c1-2-15-18-19-16(21-15)10-17-14(20)9-12-8-7-11-5-3-4-6-13(11)12/h3-6,12H,2,7-10H2,1H3,(H,17,20)
• InChIKey: UYRSCLMSLOYFOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.296445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.205295
• LogD (pH = 7.4): 2.2052965
• Log P: 2.205297
• 摩尔折射率: 84.8115 cm^3
• 极化性: 31.894783 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.13
• LOG S: -3.22
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5