(4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 374017
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1c[nH]nc1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H25N3O4/c1-23-16-4-3-14(7-17(16)24-2)18-15(8-19-20-18)10-21-5-6-25-12-13(9-21)11-22/h3-4,7-8,13,22H,5-6,9-12H2,1-2H3,(H,19,20)
• InChIKey: BNNRGPPNUHUJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: (4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.431073
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4019297
• LogD (pH = 7.4): 0.36406443
• Log P: 1.0817431
• 摩尔折射率: 95.9029 cm^3
• 极化性: 38.11418 Å^3
• 极化表面积: 79.84 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: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -1.58
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 6