2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[(6-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 568602
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCc1nc(ccc1)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCc2cccc(n2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H27N3O3/c1-18-8-7-10-20(27-18)14-26-25(29)17-28-15-19-9-3-5-12-22(19)31-24(16-28)21-11-4-6-13-23(21)30-2/h3-13,24H,14-17H2,1-2H3,(H,26,29)
• InChIKey: ZRDYPWNTQHLYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[(6-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.581488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7768312
• LogD (pH = 7.4): 2.7794957
• Log P: 2.8263748
• 摩尔折射率: 119.1694 cm^3
• 极化性: 46.623375 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 3.72
• LOG S: -4.78
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5