N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 627909
• 分子式: C28H36N6O3
• 平均质量: 504.62384
• 单一同位素质量: 504.28488904
• SMILES: n1(c(CN2CC(=O)N(CC(C2)OCC(=O)N(CC)CC)CCc2ccccc2)ccc1)c1ncccn1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)Cc1cccn1c1ncccn1)CC
• InChI: InChI=1S/C28H36N6O3/c1-3-32(4-2)27(36)22-37-25-19-31(18-24-12-8-16-34(24)28-29-14-9-15-30-28)21-26(35)33(20-25)17-13-23-10-6-5-7-11-23/h5-12,14-16,25H,3-4,13,17-22H2,1-2H3
• InChIKey: ODFOXFDDXADFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-[(2-oxo-1-(2-phenylethyl)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-6-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7062501
• LogD (pH = 7.4): 2.3376687
• Log P: 2.3562405
• 摩尔折射率: 153.8508 cm^3
• 极化性: 55.138916 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.9
• LOG S: -1.17
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 9