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

• ChemBase编号: 525881
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1cnc(s1)CN1CCCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2S/c1-23(12-16-21-18(22-26-16)14-7-3-2-4-8-14)19(25)15-11-20-17(27-15)13-24-9-5-6-10-24/h2-4,7-8,11H,5-6,9-10,12-13H2,1H3
• InChIKey: ZAQXGQWRNUITHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.647495 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4688134
• LogD (pH = 7.4): 2.4682739
• Log P: 2.5212617
• 摩尔折射率: 115.2998 cm^3

Provided by Chembridge

• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.87