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

• ChemBase编号: 681799
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: n1c(c[nH]c1)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N3O/c20-16(18-8-7-14-10-17-11-19-14)9-13-6-5-12-3-1-2-4-15(12)13/h1-4,10-11,13H,5-9H2,(H,17,19)(H,18,20)
• InChIKey: BDZOPQBJRYAPRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100977
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9443984
• LogD (pH = 7.4): 1.6814717
• Log P: 1.7334986
• 摩尔折射率: 78.2177 cm^3
• 极化性: 30.025852 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 1.44
• LOG S: -2.4
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5