2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 778166
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(CN1CCN(Cc2c(OC3CCCC3)cccc2)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)CN1CCCN(CC1)Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C21H33N3O2/c1-22(2)21(25)17-24-13-7-12-23(14-15-24)16-18-8-3-6-11-20(18)26-19-9-4-5-10-19/h3,6,8,11,19H,4-5,7,9-10,12-17H2,1-2H3
• InChIKey: JMFKMMZKJWHFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1,4-diazepan-1-yl)-N,N-dimethylacetamide
• 别名: 2-{4-[2-(cyclopentyloxy)benzyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49352846
• LogD (pH = 7.4): 1.298298
• Log P: 2.1371453
• 摩尔折射率: 106.0928 cm^3
• 极化性: 41.432877 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6