4-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 454690
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1sc2=NCCn2c1C)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H26N4O3S/c1-13-14(25-16-18-4-7-21(13)16)15(22)20-8-9-24-12-17(23,11-20)10-19-5-2-3-6-19/h23H,2-12H2,1H3
• InChIKey: ZXFHKECGIRNFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263981
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.034974
• LogD (pH = 7.4): -2.4174745
• Log P: -0.69357955
• 摩尔折射率: 100.3443 cm^3
• 极化性: 37.935272 Å^3
• 极化表面积: 68.61 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: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.67
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 3