2-(3-methyl-1H-pyrazol-1-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 525466
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCCc1ccccc1)Cn1ccc(n1)C
• InChI: InChI=1S/C19H25N3O2/c1-16-10-11-22(20-16)15-19(23)21-12-13-24-18(14-21)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,18H,5,8-9,12-15H2,1H3
• InChIKey: RCLWFXLVMGNWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]ethanone
• 别名: 4-[(3-methyl-1H-pyrazol-1-yl)acetyl]-2-(3-phenylpropyl)morpholine

理论计算性质

JChem

• 极化性: 36.16009 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3935215
• LogD (pH = 7.4): 2.394396
• Log P: 2.394407
• 摩尔折射率: 104.5674 cm^3

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.96