2-(3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 759673
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O2/c21-20(25)16-26-19-4-1-3-18(13-19)15-24-10-2-9-23(11-12-24)14-17-5-7-22-8-6-17/h1,3-8,13H,2,9-12,14-16H2,(H2,21,25)
• InChIKey: PMJRMLRSDNMROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3710713
• LogD (pH = 7.4): -0.6409236
• Log P: 0.841892
• 摩尔折射率: 102.3419 cm^3
• 极化性: 39.800392 Å^3
• 极化表面积: 71.69 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -1.97
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 7