2-[(3-methoxyphenyl)methyl]-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}morpholine

• ChemBase编号: 397563
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCOC(C1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C20H27N3O2/c1-4-8-23-14-18(16(2)21-23)13-22-9-10-25-20(15-22)12-17-6-5-7-19(11-17)24-3/h4-7,11,14,20H,1,8-10,12-13,15H2,2-3H3
• InChIKey: IGJGSAZJJMDHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}morpholine
• 别名: 4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5712222
• LogD (pH = 7.4): 2.8019872
• Log P: 2.9018524
• 摩尔折射率: 111.8338 cm^3
• 极化性: 38.751575 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.24
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6