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

• ChemBase编号: 650220
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: n1c(noc1CN(Cc1ncccc1)CC1OCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C22H24N4O4/c1-28-22(27)17-9-7-16(8-10-17)21-24-20(30-25-21)15-26(14-19-6-4-12-29-19)13-18-5-2-3-11-23-18/h2-3,5,7-11,19H,4,6,12-15H2,1H3
• InChIKey: NEZIOFLKYRIIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[(2-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): 2.9452212
• LogD (pH = 7.4): 3.2646594
• Log P: 3.2707145
• 摩尔折射率: 122.1684 cm^3
• 极化性: 43.219536 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: -2.78
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 8