N-(4-{[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 758061
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)CN(CC(C1)OC)Cc1ccc(NC(=O)C)cc1)Cc1cnccc1
• Canonical SMILES: COC1CN(Cc2ccc(cc2)NC(=O)C)CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-16(26)23-19-7-5-17(6-8-19)11-24-13-20(28-2)14-25(21(27)15-24)12-18-4-3-9-22-10-18/h3-10,20H,11-15H2,1-2H3,(H,23,26)
• InChIKey: UHAZYIDCLKEUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[6-methoxy-3-oxo-4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68911844
• LogD (pH = 7.4): 0.5314866
• Log P: 0.6188131
• 摩尔折射率: 108.3643 cm^3
• 极化性: 41.33047 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.16
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5