N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide

• ChemBase编号: 496149
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c12=NCCn1c(CC(=O)NCC1Cc3c(OC1)cccc3)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O2S/c21-16(8-14-11-23-17-18-5-6-20(14)17)19-9-12-7-13-3-1-2-4-15(13)22-10-12/h1-4,11-12H,5-10H2,(H,19,21)
• InChIKey: JOZHUGALLYCRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.39091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52289253
• LogD (pH = 7.4): 1.1375706
• Log P: 1.1554188
• 摩尔折射率: 92.2564 cm^3
• 极化性: 34.99831 Å^3
• 极化表面积: 53.93 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: 1.41
• LOG S: -2.81
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4