N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 759594
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc2c([nH]1)cc(cc2)OC)C(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C18H25N5O3/c1-11(2)23-7-6-19-18(25)15(23)9-17(24)20-10-16-21-13-5-4-12(26-3)8-14(13)22-16/h4-5,8,11,15H,6-7,9-10H2,1-3H3,(H,19,25)(H,20,24)(H,21,22)
• InChIKey: MUFTZHLSAGOZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8067163
• LogD (pH = 7.4): -0.22318307
• Log P: -0.043343466
• 摩尔折射率: 96.5515 cm^3
• 极化性: 38.791695 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.411836

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.13
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6