N-[2-(1H-imidazol-4-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 717781
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n1c(c[nH]c1)CCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCc1c[nH]cn1
• InChI: InChI=1S/C12H20N4O2/c17-12(4-7-16-6-1-2-8-18-16)14-5-3-11-9-13-10-15-11/h9-10H,1-8H2,(H,13,15)(H,14,17)
• InChIKey: GLMSRRPNSVRWQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5246321
• LogD (pH = 7.4): -0.78678757
• Log P: -0.7347508
• 摩尔折射率: 67.7288 cm^3
• 极化性: 26.437757 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: -0.13
• LOG S: -2.24
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6