N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide

• ChemBase编号: 686011
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCc1nc2n(c1)CCS2)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C20H18N4O2S/c1-12(18(25)21-10-14-11-23-8-9-27-20(23)22-14)24-16-7-3-5-13-4-2-6-15(17(13)16)19(24)26/h2-7,11-12H,8-10H2,1H3,(H,21,25)
• InChIKey: DUTLOBXQFLEOSR-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}-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.242229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1592581
• LogD (pH = 7.4): 2.2007587
• Log P: 2.2013164
• 摩尔折射率: 104.8053 cm^3
• 极化性: 41.037582 Å^3
• 极化表面积: 67.23 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: 1.55
• LOG S: -4.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4