N-(3-methoxyphenyl)-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 751091
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nonc1C)C1N(Cc2sc(nc2)Nc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)Nc1ncc(s1)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C18H21N5O2S/c1-12-17(22-25-21-12)16-7-4-8-23(16)11-15-10-19-18(26-15)20-13-5-3-6-14(9-13)24-2/h3,5-6,9-10,16H,4,7-8,11H2,1-2H3,(H,19,20)
• InChIKey: QRLYWLFBAIELBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N-(3-methoxyphenyl)-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine
• 别名: N-(3-methoxyphenyl)-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.861793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6350304
• LogD (pH = 7.4): 2.7446585
• Log P: 2.8162935
• 摩尔折射率: 100.3547 cm^3
• 极化性: 37.860744 Å^3
• 极化表面积: 76.31 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: 1
• Log P: 3.65
• LOG S: -4.02
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6