2-(3-{[4-(dimethylamino)azepan-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 438041
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CCC(N(C)C)CCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C17H27N3O2/c1-19(2)15-6-4-9-20(10-8-15)12-14-5-3-7-16(11-14)22-13-17(18)21/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3,(H2,18,21)
• InChIKey: PRDNGEHZAPEKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(dimethylamino)azepan-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(dimethylamino)azepan-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(dimethylamino)-1-azepanyl]methyl}phenoxy)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.19
• 极化表面积: 58.8 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.523652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.480138
• LogD (pH = 7.4): -2.142677
• Log P: 0.9721808
• 摩尔折射率: 89.0664 cm^3
• 极化性: 34.790775 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6