3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 823325
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c(noc1CN(C(=O)CCc1nc(sc1)N)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCc1csc(n1)N
• InChI: InChI=1S/C15H16N6O2S/c1-21(13(22)3-2-11-9-24-15(16)18-11)8-12-19-14(20-23-12)10-4-6-17-7-5-10/h4-7,9H,2-3,8H2,1H3,(H2,16,18)
• InChIKey: JYKRQRCVYZOHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9116984
• LogD (pH = 7.4): 0.9730983
• Log P: 0.97394156
• 摩尔折射率: 100.3504 cm^3
• 极化性: 33.812424 Å^3
• 极化表面积: 111.03 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: 0.58
• LOG S: -2.21
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6