5-methyl-N-{[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 366361
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)c2cc3nc(sc3cc2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H22N4O3S/c1-12-8-17(23-27-12)19(25)21-10-14-4-3-7-24(11-14)20(26)15-5-6-18-16(9-15)22-13(2)28-18/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,21,25)
• InChIKey: FOULEWARXJFYPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.430818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8706695
• LogD (pH = 7.4): 1.8708365
• Log P: 1.8708423
• 摩尔折射率: 106.8762 cm^3
• 极化性: 40.75794 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.56
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4