N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 587806
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C1(CC(=O)N(CCc2nc3c([nH]2)ccc(c3)C)CC)N(C(C)C)CCNC1=O
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C(C)C)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H31N5O2/c1-5-25(10-8-19-23-16-7-6-15(4)12-17(16)24-19)20(27)13-18-21(28)22-9-11-26(18)14(2)3/h6-7,12,14,18H,5,8-11,13H2,1-4H3,(H,22,28)(H,23,24)
• InChIKey: KTVFVRSJOWAAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-ethyl-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: N-ethyl-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.0737915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47666663
• LogD (pH = 7.4): 1.2975017
• Log P: 1.445246
• 摩尔折射率: 109.4742 cm^3
• 极化性: 43.560547 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.33
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7