N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 435535
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c12nc(cn1CCS2)CNC(=O)C1NC(=O)c2c(C1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H16N4O2S/c21-14-12-4-2-1-3-10(12)7-13(19-14)15(22)17-8-11-9-20-5-6-23-16(20)18-11/h1-4,9,13H,5-8H2,(H,17,22)(H,19,21)
• InChIKey: VUCVIHQKVYKCSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.076269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9444731
• LogD (pH = 7.4): 0.9859734
• Log P: 0.98653156
• 摩尔折射率: 88.2998 cm^3
• 极化性: 33.38133 Å^3
• 极化表面积: 76.02 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: 2
• Log P: -0.84
• LOG S: -2.19
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3