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

• ChemBase编号: 353926
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H19N3O/c1-12-9-19-15(10-18-12)11-20-17(21)8-14-7-6-13-4-2-3-5-16(13)14/h2-5,9-10,14H,6-8,11H2,1H3,(H,20,21)
• InChIKey: IAKYIHJTVGWEEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3109659
• LogD (pH = 7.4): 1.3109809
• Log P: 1.3109812
• 摩尔折射率: 80.8412 cm^3
• 极化性: 31.341057 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.62
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4