2-[(3-methoxyphenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]morpholine

• ChemBase编号: 572964
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCOC(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O2/c1-4-8-23-16(2)18(13-21-23)14-22-9-10-25-20(15-22)12-17-6-5-7-19(11-17)24-3/h5-7,11,13,20H,4,8-10,12,14-15H2,1-3H3
• InChIKey: MSFHEZWGXWWLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]morpholine
• 别名: 2-(3-methoxybenzyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7807171
• LogD (pH = 7.4): 3.016766
• Log P: 3.118124
• 摩尔折射率: 112.5019 cm^3
• 极化性: 38.912556 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.69
• LOG S: -2.99
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7