5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1R,2S)-2-phenylcyclopropyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 660973
• 分子式: C22H19N3O3S
• 平均质量: 405.46956
• 单一同位素质量: 405.11471248
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C22H19N3O3S/c1-13-23-19-9-15(7-8-21(19)29-13)27-12-16-10-20(25-28-16)22(26)24-18-11-17(18)14-5-3-2-4-6-14/h2-10,17-18H,11-12H2,1H3,(H,24,26)/t17-,18+/m0/s1
• InChIKey: JLZBMAYBKPAOLM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1R,2S)-2-phenylcyclopropyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1R,2S)-2-phenylcyclopropyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1R*,2S*)-2-phenylcyclopropyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.294402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5091822
• LogD (pH = 7.4): 3.5123475
• Log P: 3.512393
• 摩尔折射率: 109.3456 cm^3
• 极化性: 42.70258 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -6.97
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6