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

• ChemBase编号: 603739
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(c(sc1COC)CNC(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: COCc1nc(c(s1)CNC(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C18H22N2O2S/c1-12-16(23-18(20-12)11-22-2)10-19-17(21)9-14-8-7-13-5-3-4-6-15(13)14/h3-6,14H,7-11H2,1-2H3,(H,19,21)
• InChIKey: ZVIMHEAQPGDEJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.218354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4049933
• LogD (pH = 7.4): 2.405029
• Log P: 2.4050295
• 摩尔折射率: 91.5638 cm^3
• 极化性: 35.284657 Å^3
• 极化表面积: 51.22 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: 2.12
• LOG S: -3.42
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6