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

• ChemBase编号: 471052
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(noc1CN(CCC1OCCCC1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CCC1CCCCO1)C
• InChI: InChI=1S/C19H25N3O4/c1-22(11-10-16-5-3-4-12-25-16)13-17-20-18(21-26-17)14-6-8-15(9-7-14)19(23)24-2/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: LXOPSGVTZNUZJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.067439
• LogD (pH = 7.4): 2.7289639
• Log P: 3.1128247
• 摩尔折射率: 109.7013 cm^3
• 极化性: 38.211292 Å^3
• 极化表面积: 77.69 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: 7
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.72
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7