N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-oxo-2-(2-phenoxyacetamido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 608649
• 分子式: C26H25N3O5S
• 平均质量: 491.5588
• 单一同位素质量: 491.15149192
• SMILES: c12c(nc(s1)NC(=O)COc1ccccc1)CC(C(=O)NCC1c3c(CCO1)cccc3)CC2=O
• Canonical SMILES: O=C(Nc1sc2c(n1)CC(CC2=O)C(=O)NCC1OCCc2c1cccc2)COc1ccccc1
• InChI: InChI=1S/C26H25N3O5S/c30-21-13-17(25(32)27-14-22-19-9-5-4-6-16(19)10-11-33-22)12-20-24(21)35-26(28-20)29-23(31)15-34-18-7-2-1-3-8-18/h1-9,17,22H,10-15H2,(H,27,32)(H,28,29,31)
• InChIKey: SPSOLCCEDUFIBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.379946
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8017623
• LogD (pH = 7.4): 2.8013358
• Log P: 2.8017678
• 摩尔折射率: 130.7885 cm^3
• 极化性: 49.917767 Å^3
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.85
• LOG S: -5.39
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 7