2-(2-methylfuran-3-amido)-7-oxo-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 382100
• 分子式: C26H27N3O5S
• 平均质量: 493.57468
• 单一同位素质量: 493.16714198
• SMILES: c12c(nc(NC(=O)c3c(occ3)C)s1)CC(C(=O)NCC1(c3ccccc3)CCOCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccoc1C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H27N3O5S/c1-16-19(7-10-34-16)24(32)29-25-28-20-13-17(14-21(30)22(20)35-25)23(31)27-15-26(8-11-33-12-9-26)18-5-3-2-4-6-18/h2-7,10,17H,8-9,11-15H2,1H3,(H,27,31)(H,28,29,32)
• InChIKey: MOZDDBNJACUMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylfuran-3-amido)-7-oxo-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(2-methylfuran-3-amido)-7-oxo-N-[(4-phenyloxan-4-yl)methyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(2-methyl-3-furoyl)amino]-7-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.5471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6352804
• LogD (pH = 7.4): 2.63499
• Log P: 2.6352842
• 摩尔折射率: 132.3107 cm^3
• 极化性: 49.79531 Å^3
• 极化表面积: 110.53 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: 2
• Log P: 2.03
• LOG S: -4.96
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6