2-[4-(9-methyl-9H-carbazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-4-(1H-pyrazol-1-yl)butan-2-ol

• ChemBase编号: 396369
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1Cc3cc(C(CCn4nccc4)(O)C)ccc3OCC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C
• InChI: InChI=1S/C30H30N4O3/c1-30(36,12-15-34-14-5-13-31-34)23-9-11-28-22(18-23)20-33(16-17-37-28)29(35)21-8-10-27-25(19-21)24-6-3-4-7-26(24)32(27)2/h3-11,13-14,18-19,36H,12,15-17,20H2,1-2H3
• InChIKey: KREAFUYSDNVVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(9-methyl-9H-carbazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-4-(1H-pyrazol-1-yl)butan-2-ol
• IUPAC传统名: 2-[4-(9-methylcarbazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-4-(pyrazol-1-yl)butan-2-ol
• 别名: 2-{4-[(9-methyl-9H-carbazol-3-yl)carbonyl]-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: 14.252943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8702297
• LogD (pH = 7.4): 3.870364
• Log P: 3.8703656
• 摩尔折射率: 155.3296 cm^3
• 极化性: 57.019535 Å^3
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.47
• LOG S: -7.7
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 5