2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 549807
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccncc1
• InChI: InChI=1S/C17H18N2O/c20-17(19-12-13-7-9-18-10-8-13)11-15-6-5-14-3-1-2-4-16(14)15/h1-4,7-10,15H,5-6,11-12H2,(H,19,20)
• InChIKey: NTOBGZDDMYBIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.2061243
• LogD (pH = 7.4): 2.3141904
• Log P: 2.3158114
• 摩尔折射率: 78.9288 cm^3
• 极化性: 30.478569 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.465427
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 1.95
• LOG S: -1.51
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1