6-(benzyloxy)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 775170
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: c12n(c(c(n1)C)CN1CC(=O)N(CC(C1)OCc1ccccc1)CCCN1C(=O)CCC1)ccs2
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCc1ccccc1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C26H33N5O3S/c1-20-23(31-13-14-35-26(31)27-20)17-28-15-22(34-19-21-7-3-2-4-8-21)16-30(25(33)18-28)12-6-11-29-10-5-9-24(29)32/h2-4,7-8,13-14,22H,5-6,9-12,15-19H2,1H3
• InChIKey: VLZOPGMYAFCBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30049598
• LogD (pH = 7.4): 0.981215
• Log P: 1.0026529
• 摩尔折射率: 147.6326 cm^3
• 极化性: 52.305748 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -1.6
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 9