2-(benzyloxy)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 737509
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)COCc2ccccc2)CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)COCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c22-19(16-23-15-17-7-2-1-3-8-17)21-12-6-11-20(13-14-21)18-9-4-5-10-18/h1-3,7-8,18H,4-6,9-16H2
• InChIKey: XSAKVKPEXFPUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-[(benzyloxy)acetyl]-4-cyclopentyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.795725
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92314065
• LogD (pH = 7.4): 0.7105579
• Log P: 2.2291965
• 摩尔折射率: 92.654 cm^3
• 极化性: 36.235874 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5