N-[2-(1H-imidazol-1-yl)propyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 484709
• 分子式: C19H19N5O3S
• 平均质量: 397.45086
• 单一同位素质量: 397.12086049
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(n1cncc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCC(n1cncc1)C
• InChI: InChI=1S/C19H19N5O3S/c1-12(24-6-5-20-11-24)8-21-19(25)16-9-27-18(23-16)10-26-14-3-4-17-15(7-14)22-13(2)28-17/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,25)
• InChIKey: REKLOVDZGUUMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)propyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)propyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)propyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.1939535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0703877
• LogD (pH = 7.4): 1.5381007
• Log P: 1.6020648
• 摩尔折射率: 102.644 cm^3
• 极化性: 40.278614 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.51
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7