4-methyl-7-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 460712
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C18H24N4O2/c1-21-7-5-13(6-8-21)11-17-19-18(24-20-17)14-3-4-15-16(12-14)23-10-9-22(15)2/h3-4,12-13H,5-11H2,1-2H3
• InChIKey: GDTLPCVKZSPVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-methyl-7-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2,3-dihydro-1,4-benzoxazine
• 别名: 4-methyl-7-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36822423
• LogD (pH = 7.4): 1.3390448
• Log P: 2.8054674
• 摩尔折射率: 105.6243 cm^3
• 极化性: 35.93258 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.97
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3