N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 434628
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)CC1N(CC(C)C)CCNC1=O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CC1N(CCNC1=O)CC(C)C
• InChI: InChI=1S/C20H29N5O3/c1-13(2)12-25-9-8-22-20(27)17(25)11-19(26)21-7-6-18-23-15-5-4-14(28-3)10-16(15)24-18/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: XSFXORCSSVTGEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.743569
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6194685
• LogD (pH = 7.4): 0.3413513
• Log P: 0.66458946
• 摩尔折射率: 105.8277 cm^3
• 极化性: 42.47244 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.22
• LOG S: -1.81
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6