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

• ChemBase编号: 743288
• 分子式: C18H19N3O5S
• 平均质量: 389.42556
• 单一同位素质量: 389.10454172
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC1OCCOC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C18H19N3O5S/c1-11-20-14-6-12(2-3-16(14)27-11)25-10-17-21-15(9-26-17)18(22)19-7-13-8-23-4-5-24-13/h2-3,6,9,13H,4-5,7-8,10H2,1H3,(H,19,22)
• InChIKey: HFDZKMYWWHLKIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.069685
• LogD (pH = 7.4): 1.0728076
• Log P: 1.0728539
• 摩尔折射率: 96.0729 cm^3
• 极化性: 38.25992 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.31
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6