2-methyl-6-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 670442
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(C(=O)CN2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(=O)[nH]c(n1)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O3/c1-15-22-18(12-20(26)23-15)16-6-8-25(9-7-16)21(27)14-24-10-11-28-19-5-3-2-4-17(19)13-24/h2-5,12,16H,6-11,13-14H2,1H3,(H,22,23,26)
• InChIKey: HAJXKJOOYULHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}-2-methyl-3H-pyrimidin-4-one
• 别名: 6-[1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)piperidin-4-yl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.287593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7889414
• LogD (pH = 7.4): 0.2692535
• Log P: 0.33725742
• 摩尔折射率: 107.4963 cm^3
• 极化性: 40.8772 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.72
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3