methyl 4-(5-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 374029
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: n1c(noc1CN(Cc1ccncc1)CC1OCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C22H24N4O4/c1-28-22(27)18-6-4-17(5-7-18)21-24-20(30-25-21)15-26(14-19-3-2-12-29-19)13-16-8-10-23-11-9-16/h4-11,19H,2-3,12-15H2,1H3
• InChIKey: WMHGTAAZZJEGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[(4-pyridinylmethyl)(tetrahydro-2-furanylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0838623
• LogD (pH = 7.4): 3.0634394
• Log P: 3.111604
• 摩尔折射率: 122.6906 cm^3
• 极化性: 43.218456 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.36
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 8