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

• ChemBase编号: 639460
• 分子式: C25H25N3O5S
• 平均质量: 479.5481
• 单一同位素质量: 479.15149192
• SMILES: c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)NCC1(c3ccccc3)CCOCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H25N3O5S/c29-19-14-16(13-18-21(19)34-24(27-18)28-23(31)20-7-4-10-33-20)22(30)26-15-25(8-11-32-12-9-25)17-5-2-1-3-6-17/h1-7,10,16H,8-9,11-15H2,(H,26,30)(H,27,28,31)
• InChIKey: GHRPSYJHTARRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-amido)-7-oxo-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(furan-2-amido)-7-oxo-N-[(4-phenyloxan-4-yl)methyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-(2-furoylamino)-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: 9.589985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3556902
• LogD (pH = 7.4): 2.3530684
• Log P: 2.3557239
• 摩尔折射率: 127.0385 cm^3
• 极化性: 48.038593 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: 1.87
• LOG S: -4.58
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6