methyl 2-{4-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl}acetate

• ChemBase编号: 632806
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)C(n2cnc3c2cccc3)C)C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)C(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C18H22N4O4/c1-12-17(24)20(10-16(23)26-3)8-9-21(12)18(25)13(2)22-11-19-14-6-4-5-7-15(14)22/h4-7,11-13H,8-10H2,1-3H3
• InChIKey: UIZCELDCBUJQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl}acetate
• IUPAC传统名: methyl 2-{4-[2-(1,3-benzodiazol-1-yl)propanoyl]-3-methyl-2-oxopiperazin-1-yl}acetate
• 别名: methyl {4-[2-(1H-benzimidazol-1-yl)propanoyl]-3-methyl-2-oxo-1-piperazinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04507759
• LogD (pH = 7.4): 0.30474254
• Log P: 0.3098466
• 摩尔折射率: 93.1381 cm^3
• 极化性: 37.37443 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.09
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4