N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 526645
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12nc(cn1CCS2)CNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCc1cn2c(n1)SCC2)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H22N4O2S/c1-3-15(19-12-5-4-6-14(9-12)23-2)16(22)18-10-13-11-21-7-8-24-17(21)20-13/h4-6,9,11,15,19H,3,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: XDPXESUXHCIQII-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-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 13.441527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0245523
• LogD (pH = 7.4): 2.0662043
• Log P: 2.0667639
• 摩尔折射率: 96.9447 cm^3
• 极化性: 36.75763 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.29
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7