3-(1,2-oxazinan-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide

• ChemBase编号: 772943
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)CCN2OCCCC2)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)c1nnn[nH]1)CCN1CCCCO1
• InChI: InChI=1S/C15H20N6O2/c22-14(6-8-21-7-1-2-9-23-21)16-11-12-4-3-5-13(10-12)15-17-19-20-18-15/h3-5,10H,1-2,6-9,11H2,(H,16,22)(H,17,18,19,20)
• InChIKey: LHJXNFNOIWGMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide
• 别名: 3-(1,2-oxazinan-2-yl)-N-[3-(1H-tetrazol-5-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 4.29409
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7440562
• LogD (pH = 7.4): -1.2526556
• Log P: 0.15441312
• 摩尔折射率: 97.959 cm^3
• 极化性: 33.107796 Å^3
• 极化表面积: 96.03 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: 6
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.32
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6