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

• ChemBase编号: 386247
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1N(CCNC1=O)CC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N5O4/c1-25-14(23)8-12-15(24)17-6-7-21(12)9-13(22)20-16-18-10-4-2-3-5-11(10)19-16/h2-5,12H,6-9H2,1H3,(H,17,24)(H2,18,19,20,22)
• InChIKey: CXSKWVKFMFYLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[(1H-1,3-benzodiazol-2-yl)carbamoyl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[(1H-1,3-benzodiazol-2-yl)carbamoyl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl {1-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 9.552665
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.15682153
• LogD (pH = 7.4): -0.1341613
• Log P: -0.13099894
• 摩尔折射率: 88.8667 cm^3
• 极化性: 35.22929 Å^3
• 极化表面积: 116.42 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: 6
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.06
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 6