2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 552412
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c([nH]c2c1cc(CC(=O)NCC1CN(CC(C)C)CC1)cc2)C
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)Cc1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C19H28N4O/c1-13(2)11-23-7-6-16(12-23)10-20-19(24)9-15-4-5-17-18(8-15)22-14(3)21-17/h4-5,8,13,16H,6-7,9-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: HGSSOLLANNLFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-(2-methyl-1H-benzimidazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.677687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4435074
• LogD (pH = 7.4): -0.74947655
• Log P: 1.7657486
• 摩尔折射率: 96.7492 cm^3
• 极化性: 38.68738 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.08
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6