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

• ChemBase编号: 606707
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2cc(OCC(=O)N)ccc2)CCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-16-12-18(6-7-22-16)24-9-3-8-23(10-11-24)14-17-4-2-5-19(13-17)26-15-20(21)25/h2,4-7,12-13H,3,8-11,14-15H2,1H3,(H2,21,25)
• InChIKey: UKBBJUSMWPTBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(2-methyl-4-pyridinyl)-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): -3.2181773
• LogD (pH = 7.4): -1.280476
• Log P: 1.1399093
• 摩尔折射率: 102.8193 cm^3
• 极化性: 39.33453 Å^3
• 极化表面积: 71.69 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.14
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6