2-hydroxy-3-(2-methylphenoxy)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 619486
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)C(COc1c(C)cccc1)O
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C21H27N3O3/c1-16-6-3-4-7-20(16)27-15-19(25)21(26)24-11-5-10-23(12-13-24)18-8-9-22-17(2)14-18/h3-4,6-9,14,19,25H,5,10-13,15H2,1-2H3
• InChIKey: GWRQXFBWJGXTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-(2-methylphenoxy)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 2-hydroxy-3-(2-methylphenoxy)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 3-(2-methylphenoxy)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-1-oxo-2-propanol

理论计算性质

JChem

• Acid pKa: 12.379879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23320381
• LogD (pH = 7.4): 0.4281521
• Log P: 1.6811403
• 摩尔折射率: 105.1488 cm^3
• 极化性: 40.200817 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5