2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 657252
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1nccn1C)Cc1cocc1
• InChI: InChI=1S/C19H27N5O3/c1-14(2)24(12-17-20-5-7-22(17)3)18(25)10-16-19(26)21-6-8-23(16)11-15-4-9-27-13-15/h4-5,7,9,13-14,16H,6,8,10-12H2,1-3H3,(H,21,26)
• InChIKey: SDVHQXNYKVUZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.756902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0408418
• LogD (pH = 7.4): -0.008216304
• Log P: 0.021670362
• 摩尔折射率: 101.052 cm^3
• 极化性: 38.86551 Å^3
• 极化表面积: 83.61 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -0.54
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 6