N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 562853
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)NCc1nc2n(c1)CCS2)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)NCc1cn3c(n1)SCC3)C)cccc2
• InChI: InChI=1S/C19H23N5OS/c1-3-6-17-22-15-7-4-5-8-16(15)24(17)13(2)18(25)20-11-14-12-23-9-10-26-19(23)21-14/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3,(H,20,25)
• InChIKey: SWZPWPNKKKQZQT-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-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(2-propyl-1,3-benzodiazol-1-yl)propanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(2-propyl-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.43096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.439148
• LogD (pH = 7.4): 2.992746
• Log P: 3.0072381
• 摩尔折射率: 103.2395 cm^3
• 极化性: 41.00702 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.02
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6