4-[(1E)-3-[7-(1-hydroxy-2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]prop-1-en-1-yl]-2-methoxyphenol

• ChemBase编号: 451031
• 分子式: C27H29NO4
• 平均质量: 431.52346
• 单一同位素质量: 431.20965841
• SMILES: c12cc(C(Cc3ccccc3)O)ccc1OCCN(C2)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/CN2CCOc3c(C2)cc(cc3)C(Cc2ccccc2)O)ccc1O
• InChI: InChI=1S/C27H29NO4/c1-31-27-17-21(9-11-24(27)29)8-5-13-28-14-15-32-26-12-10-22(18-23(26)19-28)25(30)16-20-6-3-2-4-7-20/h2-12,17-18,25,29-30H,13-16,19H2,1H3/b8-5+
• InChIKey: PMRNBPXALOOLDD-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-3-[7-(1-hydroxy-2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]prop-1-en-1-yl]-2-methoxyphenol
• IUPAC传统名: 4-[(1E)-3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-en-1-yl]-2-methoxyphenol
• 别名: 4-{(1E)-3-[7-(1-hydroxy-2-phenylethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-propen-1-yl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.9927025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1409657
• LogD (pH = 7.4): 4.580392
• Log P: 4.76415
• 摩尔折射率: 128.3239 cm^3
• 极化性: 49.222553 Å^3
• 极化表面积: 62.16 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: 4.16
• LOG S: -5.13
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6