2-(cyclohex-1-en-1-yl)-1-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 767131
• 分子式: C26H31NO3
• 平均质量: 405.52924
• 单一同位素质量: 405.23039386
• SMILES: N1(C(=O)CC2=CCCCC2)Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O)CC1=CCCCC1
• InChI: InChI=1S/C26H31NO3/c28-24(13-11-20-7-3-1-4-8-20)22-12-14-25-23(18-22)19-27(15-16-30-25)26(29)17-21-9-5-2-6-10-21/h1,3-4,7-9,12,14,18,24,28H,2,5-6,10-11,13,15-17,19H2
• InChIKey: MLVGQHXEVMOJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 1-[4-(1-cyclohexen-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.45573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.458985
• LogD (pH = 7.4): 4.4589853
• Log P: 4.4589853
• 摩尔折射率: 120.4481 cm^3
• 极化性: 46.432404 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.1
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6