N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 778777
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(ncc1)C)CCC(NC(=O)CCN1OCCCC1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ccnc1C)CCN1CCCCO1
• InChI: InChI=1S/C20H28N4O2/c1-17-21-11-15-23(17)13-9-19(18-7-3-2-4-8-18)22-20(25)10-14-24-12-5-6-16-26-24/h2-4,7-8,11,15,19H,5-6,9-10,12-14,16H2,1H3,(H,22,25)
• InChIKey: SBJHQQMVYZPNQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.535306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20146286
• LogD (pH = 7.4): 0.9700332
• Log P: 1.2149531
• 摩尔折射率: 101.5136 cm^3
• 极化性: 39.610706 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: 2.47
• LOG S: -3.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8