2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 446588
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCCc1ccncc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCCc1ccncc1
• InChI: InChI=1S/C19H22N2O/c22-19(21-11-3-4-15-9-12-20-13-10-15)14-17-8-7-16-5-1-2-6-18(16)17/h1-2,5-6,9-10,12-13,17H,3-4,7-8,11,14H2,(H,21,22)
• InChIKey: WCCMVMDRQXBMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(pyridin-4-yl)propyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(4-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.766837
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.932341
• LogD (pH = 7.4): 3.047298
• Log P: 3.0490413
• 摩尔折射率: 88.2848 cm^3
• 极化性: 34.170605 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.42
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6