N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-7-oxo-2-(2-phenylacetamido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 470219
• 分子式: C25H23N3O5S
• 平均质量: 477.53222
• 单一同位素质量: 477.13584185
• SMILES: c12c(nc(s1)NC(=O)Cc1ccccc1)CC(C(=O)NCC1Oc3c(OC1)cccc3)CC2=O
• Canonical SMILES: O=C(Nc1sc2c(n1)CC(CC2=O)C(=O)NCC1COc2c(O1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H23N3O5S/c29-19-12-16(24(31)26-13-17-14-32-20-8-4-5-9-21(20)33-17)11-18-23(19)34-25(27-18)28-22(30)10-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H,26,31)(H,27,28,30)
• InChIKey: MSQQFPIMMGTEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-7-oxo-2-(2-phenylacetamido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-7-oxo-2-(2-phenylacetamido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-7-oxo-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.7

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.62447
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7166684
• LogD (pH = 7.4): 2.7164254
• Log P: 2.7166715
• 摩尔折射率: 125.629 cm^3
• 极化性: 48.149605 Å^3
• 极化表面积: 106.62 Å^2