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

• ChemBase编号: 348905
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CCN(CC(=O)N(C)C)CCC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C21H33N3O2/c1-4-26-20-14-18-8-5-7-17(18)13-19(20)15-23-9-6-10-24(12-11-23)16-21(25)22(2)3/h13-14H,4-12,15-16H2,1-3H3
• InChIKey: KKWIGFGHXLXZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• 别名: 2-{4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5375094
• LogD (pH = 7.4): 1.2572054
• Log P: 2.146937
• 摩尔折射率: 107.3094 cm^3
• 极化性: 41.27437 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.03
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6