5-methyl-N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 374202
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: n1c(oc(c1CN1CC(CNC(=O)c2noc(c2)C)CCC1)C)c1sccc1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C20H24N4O3S/c1-13-9-16(23-27-13)19(25)21-10-15-5-3-7-24(11-15)12-17-14(2)26-20(22-17)18-6-4-8-28-18/h4,6,8-9,15H,3,5,7,10-12H2,1-2H3,(H,21,25)
• InChIKey: UXDMTNOZUKAROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-[(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38243395
• LogD (pH = 7.4): 1.9755908
• Log P: 2.2757988
• 摩尔折射率: 118.3641 cm^3
• 极化性: 40.939472 Å^3
• 极化表面积: 84.4 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: 2.73
• LOG S: -4.89
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6