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

• ChemBase编号: 629850
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)C)CCN(Cc2c(OC3CCCC3)cccc2)CCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C19H28N2O2/c1-16(22)21-12-6-11-20(13-14-21)15-17-7-2-5-10-19(17)23-18-8-3-4-9-18/h2,5,7,10,18H,3-4,6,8-9,11-15H2,1H3
• InChIKey: NXGWHYAJLJCVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-[2-(cyclopentyloxy)benzyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28590587
• LogD (pH = 7.4): 1.9096574
• Log P: 2.245647
• 摩尔折射率: 92.6638 cm^3
• 极化性: 36.220356 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4