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

• ChemBase编号: 747190
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(COCC1)CO)OC
• Canonical SMILES: OCC1COCCN(C1)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C18H25N3O3/c1-23-18-4-3-15(9-17(18)12-21-6-2-5-19-21)10-20-7-8-24-14-16(11-20)13-22/h2-6,9,16,22H,7-8,10-14H2,1H3
• InChIKey: AAUSGZCEKYYJNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2571712
• LogD (pH = 7.4): 0.48150346
• Log P: 1.0544878
• 摩尔折射率: 104.5041 cm^3
• 极化性: 36.007366 Å^3
• 极化表面积: 59.75 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: 0.99
• LOG S: -1.45
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6