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

• ChemBase编号: 369501
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CCN1OCCCC1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C18H26N4O3/c1-21(18(23)8-11-22-9-3-4-12-25-22)10-7-17-19-15-6-5-14(24-2)13-16(15)20-17/h5-6,13H,3-4,7-12H2,1-2H3,(H,19,20)
• InChIKey: BAKGNJXACYACAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27010134
• LogD (pH = 7.4): 0.71683395
• Log P: 0.72767675
• 摩尔折射率: 94.8936 cm^3
• 极化性: 38.270603 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7