4-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 574067
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C1(CN2CCN(C=O)CCC2)(c2ccc(cc2)F)COCC1
• Canonical SMILES: O=CN1CCCN(CC1)CC1(CCOC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O2/c18-16-4-2-15(3-5-16)17(6-11-22-13-17)12-19-7-1-8-20(14-21)10-9-19/h2-5,14H,1,6-13H2
• InChIKey: HWQHTGFQPRIBTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.655198
• LogD (pH = 7.4): 0.11652743
• Log P: 1.0630769
• 摩尔折射率: 83.9323 cm^3
• 极化性: 32.144917 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3