cyclohexyl({4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol

• ChemBase编号: 471108
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(C(=O)N2Cc3cc(C(C4CCCCC4)O)ccc3OCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C27H31N3O4/c1-33-25-10-6-5-9-23(25)30-18-22(16-28-30)27(32)29-13-14-34-24-12-11-20(15-21(24)17-29)26(31)19-7-3-2-4-8-19/h5-6,9-12,15-16,18-19,26,31H,2-4,7-8,13-14,17H2,1H3
• InChIKey: VHBQTKYUSIADPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohexyl({4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol
• IUPAC传统名: cyclohexyl({4-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl})methanol
• 别名: cyclohexyl(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.211365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.001358
• LogD (pH = 7.4): 4.001363
• Log P: 4.001363
• 摩尔折射率: 131.0926 cm^3
• 极化性: 50.60166 Å^3
• 极化表面积: 76.82 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: 4.81
• LOG S: -6.3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4