2-methyl-4-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 437893
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1(nccc1)CC1OCCCN(C1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCOC(C1)Cn1cccn1)(O)C
• InChI: InChI=1S/C21H31N3O2/c1-21(2,25)10-9-18-5-7-19(8-6-18)15-23-12-4-14-26-20(16-23)17-24-13-3-11-22-24/h3,5-8,11,13,20,25H,4,9-10,12,14-17H2,1-2H3
• InChIKey: PLXRQJKTRZTTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19158398
• LogD (pH = 7.4): 1.5542599
• Log P: 2.7084816
• 摩尔折射率: 116.4321 cm^3
• 极化性: 40.77939 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7