methyl 4-{5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate

• ChemBase编号: 368705
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: n1c(noc1CN(CC1(CO)CCOCC1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CC1(CO)CCOCC1)C
• InChI: InChI=1S/C19H25N3O5/c1-22(12-19(13-23)7-9-26-10-8-19)11-16-20-17(21-27-16)14-3-5-15(6-4-14)18(24)25-2/h3-6,23H,7-13H2,1-2H3
• InChIKey: GCYUPMYARIHRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC传统名: methyl 4-{5-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• 别名: methyl 4-(5-{[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• Acid pKa: 15.063407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16771363
• LogD (pH = 7.4): 1.4696273
• Log P: 1.8188411
• 摩尔折射率: 111.4465 cm^3
• 极化性: 38.855434 Å^3
• 极化表面积: 97.92 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: 8
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.88
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 8