N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 404317
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H19N5O2S/c1-11-2-3-12(8-14(11)22-5-4-18-16(22)24)15(23)19-9-13-10-21-6-7-25-17(21)20-13/h2-3,8,10H,4-7,9H2,1H3,(H,18,24)(H,19,23)
• InChIKey: KHUYNARKGLRCEZ-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}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.658223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.131735
• LogD (pH = 7.4): 1.1732163
• Log P: 1.1737734
• 摩尔折射率: 97.0659 cm^3
• 极化性: 36.28024 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.15
• LOG S: -2.99
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4