2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-phenoxyphenyl)methyl]acetamide

• ChemBase编号: 675561
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(CC(=O)NCc2cc(Oc3ccccc3)ccc2)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-23-11-6-12-24(14-13-23)17-21(25)22-16-18-7-5-10-20(15-18)26-19-8-3-2-4-9-19/h2-5,7-10,15H,6,11-14,16-17H2,1H3,(H,22,25)
• InChIKey: VHVAZGSCQGXSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-phenoxyphenyl)methyl]acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-(3-phenoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.296185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77723116
• LogD (pH = 7.4): 0.96227956
• Log P: 2.2167258
• 摩尔折射率: 104.5605 cm^3
• 极化性: 40.772003 Å^3
• 极化表面积: 44.81 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: 3.1
• LOG S: -4.42
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6