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

• ChemBase编号: 525485
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c12cc(ccc2OCCN(C1)Cc1oc(cc1)CO)C(CCc1ccccc1)O
• Canonical SMILES: OCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
• InChI: InChI=1S/C24H27NO4/c26-17-22-9-8-21(29-22)16-25-12-13-28-24-11-7-19(14-20(24)15-25)23(27)10-6-18-4-2-1-3-5-18/h1-5,7-9,11,14,23,26-27H,6,10,12-13,15-17H2
• InChIKey: WHQZRXOSZDQBPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.651844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9502649
• LogD (pH = 7.4): 3.174764
• Log P: 3.2729378
• 摩尔折射率: 113.2465 cm^3
• 极化性: 43.731476 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.28
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7