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

• ChemBase编号: 371744
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CN(Cc1ccncc1)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)C(=O)OC)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O3/c1-3-23(12-14-8-10-20-11-9-14)13-17-21-18(22-26-17)15-4-6-16(7-5-15)19(24)25-2/h4-11H,3,12-13H2,1-2H3
• InChIKey: BHNZJAUTYQZUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[ethyl(4-pyridinylmethyl)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): 1.8047009
• LogD (pH = 7.4): 3.043123
• Log P: 3.14467
• 摩尔折射率: 109.1845 cm^3
• 极化性: 37.721516 Å^3
• 极化表面积: 81.35 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: 2.2
• LOG S: -2.28
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6