methyl 4-(5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 718102
• 分子式: C22H20N4O3S
• 平均质量: 420.4842
• 单一同位素质量: 420.12561152
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc(no2)c2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H20N4O3S/c1-28-22(27)15-10-8-14(9-11-15)20-24-19(29-25-20)13-26-12-4-6-17(26)21-23-16-5-2-3-7-18(16)30-21/h2-3,5,7-11,17H,4,6,12-13H2,1H3
• InChIKey: SCSSJMVBCFDSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]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): 3.7701437
• LogD (pH = 7.4): 4.782959
• Log P: 4.8379126
• 摩尔折射率: 124.2768 cm^3
• 极化性: 45.02864 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.35
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5