methyl 4-(5-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 348330
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: n1c(noc1CN(Cc1nc2c(s1)CCCC2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C20H22N4O3S/c1-24(12-18-21-15-5-3-4-6-16(15)28-18)11-17-22-19(23-27-17)13-7-9-14(10-8-13)20(25)26-2/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: XZPWBMZIMVUSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)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): 3.8692558
• LogD (pH = 7.4): 4.2444515
• Log P: 4.2521205
• 摩尔折射率: 118.1247 cm^3
• 极化性: 41.057907 Å^3
• 极化表面积: 81.35 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: 7
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.82
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6