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

• ChemBase编号: 661584
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C21H23N3O/c1-14-7-10-18-19(11-14)23-20(22-18)13-24(2)21(25)12-16-9-8-15-5-3-4-6-17(15)16/h3-7,10-11,16H,8-9,12-13H2,1-2H3,(H,22,23)
• InChIKey: OJQWYUVGQIVZOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.630006
• 摩尔折射率: 99.2611 cm^3
• 极化性: 39.329998 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.73973
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.357998
• LogD (pH = 7.4): 3.6250925

Provided by Chembridge

• Log P: 3.49
• LOG S: -4.61
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1