N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 731888
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(C(=O)N(Cc2nc(on2)C(C)C)C)sc(nc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1cnc(s1)CN1CCCC1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H23N5O2S/c1-11(2)15-18-13(19-23-15)9-20(3)16(22)12-8-17-14(24-12)10-21-6-4-5-7-21/h8,11H,4-7,9-10H2,1-3H3
• InChIKey: JLEBURJTXNJWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8109967
• LogD (pH = 7.4): 1.810552
• Log P: 1.8635534
• 摩尔折射率: 93.7145 cm^3
• 极化性: 34.87369 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.23
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6