N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 768797
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1[nH]c(cc1CNC(=O)CCN1OCCCC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C13H22N4O3/c1-19-10-12-8-11(15-16-12)9-14-13(18)4-6-17-5-2-3-7-20-17/h8H,2-7,9-10H2,1H3,(H,14,18)(H,15,16)
• InChIKey: KGDJCEYQGYSGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.778899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7540421
• LogD (pH = 7.4): -0.75335836
• Log P: -0.75333166
• 摩尔折射率: 75.2066 cm^3
• 极化性: 28.982853 Å^3
• 极化表面积: 79.48 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: 2
• Log P: -0.03
• LOG S: -2.55
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7