1-{4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 676395
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)C)CC(CN(Cc2c(cc3c(c2)CCC3)OCC)CC1)O
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-3-24-19-10-16-6-4-5-15(16)9-17(19)11-20-7-8-21(14(2)22)13-18(23)12-20/h9-10,18,23H,3-8,11-13H2,1-2H3
• InChIKey: WBIZYFZSPZDSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.49667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.088688925
• LogD (pH = 7.4): 1.3713365
• Log P: 1.5651438
• 摩尔折射率: 94.9775 cm^3
• 极化性: 36.681835 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4