2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 393044
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H28N4O2/c1-3-19-20(8-7-17(2)23-19)27-16-21(26)25-11-5-10-24(12-13-25)15-18-6-4-9-22-14-18/h4,6-9,14H,3,5,10-13,15-16H2,1-2H3
• InChIKey: UQADQMMDFJENLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 16.571402
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3485125
• LogD (pH = 7.4): 0.8089053
• Log P: 1.0934511
• 摩尔折射率: 105.2456 cm^3
• 极化性: 40.908894 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.07
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6