N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 448132
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: N1(C(=O)c2nccnc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cnccn1)CC
• InChI: InChI=1S/C24H31N5O4/c1-3-27(4-2)23(31)18-33-20-15-28(13-10-19-8-6-5-7-9-19)22(30)17-29(16-20)24(32)21-14-25-11-12-26-21/h5-9,11-12,14,20H,3-4,10,13,15-18H2,1-2H3
• InChIKey: WQIVDTBGPRJHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(2-pyrazinylcarbonyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 18.412853
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.026545975
• LogD (pH = 7.4): 0.026546212
• Log P: 0.026546216
• 摩尔折射率: 123.2539 cm^3
• 极化性: 47.327873 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.45
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7