[4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase编号: 695140
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12CN(Cc3cnc(nc3)NCC3OCCC3)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H26N4O3/c25-14-15-3-4-19-17(8-15)13-24(5-7-27-19)12-16-9-21-20(22-10-16)23-11-18-2-1-6-26-18/h3-4,8-10,18,25H,1-2,5-7,11-14H2,(H,21,22,23)
• InChIKey: LXNNGSNSHDRZTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC传统名: [4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: [4-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.47254
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.14165479
• LogD (pH = 7.4): 1.1367985
• Log P: 1.1892126
• 摩尔折射率: 105.5822 cm^3
• 极化性: 39.739647 Å^3
• 极化表面积: 79.74 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: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -0.87
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 6