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

• ChemBase编号: 681325
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: C(=O)(CC1c2c(CC1)cccc2)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H22N2OS/c1-13-17(22-12-19-13)9-10-20(2)18(21)11-15-8-7-14-5-3-4-6-16(14)15/h3-6,12,15H,7-11H2,1-2H3
• InChIKey: XSJJCVXVRRHCIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9680955
• LogD (pH = 7.4): 2.9684193
• Log P: 2.9684236
• 摩尔折射率: 90.4318 cm^3
• 极化性: 34.58386 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.9
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5