N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 755939
• 分子式: C18H16N2O2S2
• 平均质量: 356.46184
• 单一同位素质量: 356.06531976
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H16N2O2S2/c21-17(14-11-24-18(20-14)16-6-3-9-23-16)19-10-15-13-5-2-1-4-12(13)7-8-22-15/h1-6,9,11,15H,7-8,10H2,(H,19,21)
• InChIKey: LCPNNVVIEKOKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.667246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6712766
• LogD (pH = 7.4): 3.6712768
• Log P: 3.6712768
• 摩尔折射率: 105.4969 cm^3
• 极化性: 36.756893 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.68
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4