N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 361541
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC(=O)CCN1OCCCC1)C(C)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)ccc(c2)C)C(C)C)CCN1CCCCO1
• InChI: InChI=1S/C19H28N4O2/c1-13(2)18(19-20-15-7-6-14(3)12-16(15)21-19)22-17(24)8-10-23-9-4-5-11-25-23/h6-7,12-13,18H,4-5,8-11H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: AOZVASZNOSAMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.652018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.154267
• LogD (pH = 7.4): 2.3901925
• Log P: 2.39434
• 摩尔折射率: 97.365 cm^3
• 极化性: 39.36308 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: 3.25
• LOG S: -4.49
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6