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

• ChemBase编号: 473754
• 分子式: C19H17N5O3S
• 平均质量: 395.43498
• 单一同位素质量: 395.10521043
• SMILES: n1c(noc1CN(Cc1cc2c(nsn2)cc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H17N5O3S/c1-24(10-12-3-8-15-16(9-12)23-28-22-15)11-17-20-18(21-27-17)13-4-6-14(7-5-13)19(25)26-2/h3-9H,10-11H2,1-2H3
• InChIKey: XCYMELWPWNBVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)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): 2.850376
• LogD (pH = 7.4): 4.065305
• Log P: 4.1607323
• 摩尔折射率: 117.0752 cm^3
• 极化性: 41.249084 Å^3
• 极化表面积: 94.24 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: 8
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.7
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 6