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

• ChemBase编号: 546967
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1nc2c(s1)cccc2)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H26N4O4S/c1-16-20(15-27-23(31)12-13-24-28-19-9-4-5-11-22(19)35-24)30-26(34-16)17-7-2-3-8-18(17)29-25(32)21-10-6-14-33-21/h2-5,7-9,11,21H,6,10,12-15H2,1H3,(H,27,31)(H,29,32)
• InChIKey: KWPHFKBVQZVJCS-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]oxolane-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]oxolane-2-carboxamide
• 别名: N-{2-[4-({[3-(1,3-benzothiazol-2-yl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.743746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1315362
• LogD (pH = 7.4): 3.1316233
• Log P: 3.1316433
• 摩尔折射率: 142.8354 cm^3
• 极化性: 52.18363 Å^3
• 极化表面积: 106.35 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: 1.61
• LOG S: -6.11
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8