N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 610828
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(ncc(c1)CN(C(=O)CCN1OCCCC1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C19H26N4O2/c1-16-6-5-7-18(12-16)23-15-17(13-20-23)14-21(2)19(24)8-10-22-9-3-4-11-25-22/h5-7,12-13,15H,3-4,8-11,14H2,1-2H3
• InChIKey: JUNVULXLMXWOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-methyl-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8874189
• LogD (pH = 7.4): 1.8881413
• Log P: 1.8881506
• 摩尔折射率: 98.8964 cm^3
• 极化性: 38.4377 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.12
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6