1-(3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 462664
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2cc(C(=O)C)ccc2)CCC1
• Canonical SMILES: CC(=O)c1cccc(c1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O/c1-18(26)20-9-4-6-19(14-20)17-24-10-5-11-25(13-12-24)23-15-21-7-2-3-8-22(21)16-23/h2-4,6-9,14,23H,5,10-13,15-17H2,1H3
• InChIKey: FDOGQLIPIYBSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27698526
• LogD (pH = 7.4): 1.9118644
• Log P: 3.4921594
• 摩尔折射率: 108.2664 cm^3
• 极化性: 41.716473 Å^3
• 极化表面积: 23.55 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: 3.39
• LOG S: -3.63
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4