{4-[2-methyl-2-(morpholin-4-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 759711
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c12CN(CC(N3CCOCC3)(C)C)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,20-6-8-22-9-7-20)14-19-5-10-23-17-4-3-15(13-21)11-16(17)12-19/h3-4,11,21H,5-10,12-14H2,1-2H3
• InChIKey: NHJNJWKCCPFTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-methyl-2-(morpholin-4-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[2-methyl-2-(morpholin-4-yl)propyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: [4-(2-methyl-2-morpholin-4-ylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.99147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5160166
• LogD (pH = 7.4): 0.26486892
• Log P: 1.3153924
• 摩尔折射率: 92.0614 cm^3
• 极化性: 35.99917 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.41
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4