1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 413209
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H18N4O4S/c1-11-20-13-8-12(2-3-15(13)27-11)25-10-17-21-14(9-26-17)18(24)22-6-4-16(23)19-5-7-22/h2-3,8-9H,4-7,10H2,1H3,(H,19,23)
• InChIKey: RMPTZHSSQSJNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 1-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.146608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45927456
• LogD (pH = 7.4): 0.46240276
• Log P: 0.4624435
• 摩尔折射率: 96.7153 cm^3
• 极化性: 38.073864 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -1.93
• LOG S: -1.68
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4