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

• ChemBase编号: 611382
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(C(=O)N(C2CCCCC2)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C20H23N3O3S/c1-13-21-16-10-15(8-9-18(16)27-13)25-12-19-22-17(11-26-19)20(24)23(2)14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3
• InChIKey: HTSITUCRYDFGHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2983406
• LogD (pH = 7.4): 3.3014693
• Log P: 3.3015094
• 摩尔折射率: 102.1956 cm^3
• 极化性: 40.480717 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.64
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5