1-{7-[2-hydroxy-4-(1H-pyrazol-1-yl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-phenylprop-2-yn-1-one

• ChemBase编号: 519574
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: N1(C(=O)C#Cc2ccccc2)Cc2cc(C(CCn3nccc3)(O)C)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C)C#Cc1ccccc1
• InChI: InChI=1S/C25H25N3O3/c1-25(30,12-15-28-14-5-13-26-28)22-9-10-23-21(18-22)19-27(16-17-31-23)24(29)11-8-20-6-3-2-4-7-20/h2-7,9-10,13-14,18,30H,12,15-17,19H2,1H3
• InChIKey: QCTPWDWXSJRLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[2-hydroxy-4-(1H-pyrazol-1-yl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-{7-[2-hydroxy-4-(pyrazol-1-yl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-phenylprop-2-yn-1-one
• 别名: 2-[4-(3-phenyl-2-propynoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-4-(1H-pyrazol-1-yl)-2-butanol

理论计算性质

JChem

• Acid pKa: 14.252933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.050289
• LogD (pH = 7.4): 3.0504231
• Log P: 3.0504248
• 摩尔折射率: 128.1528 cm^3
• 极化性: 45.31654 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.69
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6