N-[2-(4-{[3-(1,3-benzothiazol-2-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 433355
• 分子式: C27H23N5O3S
• 平均质量: 497.56822
• 单一同位素质量: 497.15216062
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1nc2c(s1)cccc2)c1c(NC(=O)c2ncccc2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccn1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C27H23N5O3S/c1-17-22(16-29-24(33)13-14-25-30-20-10-4-5-12-23(20)36-25)32-27(35-17)18-8-2-3-9-19(18)31-26(34)21-11-6-7-15-28-21/h2-12,15H,13-14,16H2,1H3,(H,29,33)(H,31,34)
• InChIKey: RGLAPQYRSFKQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[3-(1,3-benzothiazol-2-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-{[3-(1,3-benzothiazol-2-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• 别名: N-{2-[4-({[3-(1,3-benzothiazol-2-yl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.787054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7102525
• LogD (pH = 7.4): 3.710345
• Log P: 3.7103634
• 摩尔折射率: 147.2373 cm^3
• 极化性: 53.526722 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.34
• LOG S: -6.64
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 8