2-phenyl-1-[4-(3-phenylprop-2-yn-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol

• ChemBase编号: 824230
• 分子式: C26H25NO2
• 平均质量: 383.4822
• 单一同位素质量: 383.18852905
• SMILES: c12cc(C(Cc3ccccc3)O)ccc1OCCN(C2)CC#Cc1ccccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CC#Cc1ccccc1)CCO2)Cc1ccccc1
• InChI: InChI=1S/C26H25NO2/c28-25(18-22-10-5-2-6-11-22)23-13-14-26-24(19-23)20-27(16-17-29-26)15-7-12-21-8-3-1-4-9-21/h1-6,8-11,13-14,19,25,28H,15-18,20H2
• InChIKey: GPSAYQRYBRFILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[4-(3-phenylprop-2-yn-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC传统名: 2-phenyl-1-[4-(3-phenylprop-2-yn-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• 别名: 2-phenyl-1-[4-(3-phenyl-2-propyn-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.356641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.001342
• LogD (pH = 7.4): 5.031623
• Log P: 5.089315
• 摩尔折射率: 115.1931 cm^3
• 极化性: 45.199623 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.49
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6