1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 674900
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H25N5O3/c26-15-16-2-3-18-17(12-16)13-25(10-11-28-18)19(27)14-23-6-8-24(9-7-23)20-21-4-1-5-22-20/h1-5,12,26H,6-11,13-15H2
• InChIKey: FAXGUAOSHFLHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: (4-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.991086
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.10782875
• LogD (pH = 7.4): 0.41680628
• Log P: 0.4300049
• 摩尔折射率: 106.7699 cm^3
• 极化性: 40.27275 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.11
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4