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

• ChemBase编号: 694574
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: n1c(noc1CN(Cc1cscc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1cscc1)C
• InChI: InChI=1S/C17H17N3O3S/c1-20(9-12-7-8-24-11-12)10-15-18-16(19-23-15)13-3-5-14(6-4-13)17(21)22-2/h3-8,11H,9-10H2,1-2H3
• InChIKey: RZKWNCKIHMODRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[methyl(3-thienylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5064318
• LogD (pH = 7.4): 3.6807945
• Log P: 3.7661538
• 摩尔折射率: 103.6986 cm^3
• 极化性: 35.445816 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.69
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6