6-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 559738
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c12CN(CC3(O)CNCCOC3)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)CC1(O)CNCCOC1
• InChI: InChI=1S/C16H24N2O4/c19-9-13-1-2-15-14(7-13)8-18(4-6-22-15)11-16(20)10-17-3-5-21-12-16/h1-2,7,17,19-20H,3-6,8-12H2
• InChIKey: GFSJYEWNJZBMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.283287
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.584963
• LogD (pH = 7.4): -2.3374174
• Log P: -0.4713735
• 摩尔折射率: 83.5618 cm^3
• 极化性: 32.9492 Å^3
• 极化表面积: 74.19 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: 6
• 质子供体: 3
• Log P: -0.31
• LOG S: 0.23
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 3