3-(1,2-oxazinan-2-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

• ChemBase编号: 518271
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H26N4O2/c21-16(8-11-20-10-3-4-12-22-20)17-9-7-15-13-5-1-2-6-14(13)18-19-15/h1-12H2,(H,17,21)(H,18,19)
• InChIKey: QIZRZLPMASJUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• 别名: 3-(1,2-oxazinan-2-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.510567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67388755
• LogD (pH = 7.4): 0.67552865
• Log P: 0.67554957
• 摩尔折射率: 86.0855 cm^3
• 极化性: 32.89976 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.25
• LOG S: -2.5
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6