3-{2-[({5-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]thiophen-2-yl}methyl)amino]ethyl}-1,3-oxazinan-2-one

• ChemBase编号: 844093
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nn(cc1)CC=C)c1sc(cc1)CNCCN1C(=O)OCCC1
• Canonical SMILES: C=CCn1ccc(n1)c1ccc(s1)CNCCN1CCCOC1=O
• InChI: InChI=1S/C17H22N4O2S/c1-2-8-21-10-6-15(19-21)16-5-4-14(24-16)13-18-7-11-20-9-3-12-23-17(20)22/h2,4-6,10,18H,1,3,7-9,11-13H2
• InChIKey: DKCWKAFUZMDNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[({5-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]thiophen-2-yl}methyl)amino]ethyl}-1,3-oxazinan-2-one
• IUPAC传统名: 3-{2-[({5-[1-(prop-2-en-1-yl)pyrazol-3-yl]thiophen-2-yl}methyl)amino]ethyl}-1,3-oxazinan-2-one
• 别名: 3-[2-({[5-(1-allyl-1H-pyrazol-3-yl)-2-thienyl]methyl}amino)ethyl]-1,3-oxazinan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4388605
• LogD (pH = 7.4): 1.224573
• Log P: 2.3866324
• 摩尔折射率: 105.6206 cm^3
• 极化性: 37.622765 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8