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

• ChemBase编号: 839383
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c12=NCCn1c(cs2)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1csc2=NCCn12
• InChI: InChI=1S/C16H17N3O2S/c20-15(12-7-11-3-1-2-4-14(11)21-9-12)18-8-13-10-22-16-17-5-6-19(13)16/h1-4,10,12H,5-9H2,(H,18,20)
• InChIKey: RICRZVKUGPWAQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60700655
• LogD (pH = 7.4): 1.145183
• Log P: 1.1591218
• 摩尔折射率: 87.5491 cm^3
• 极化性: 33.159966 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.4
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3