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

• ChemBase编号: 331325
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(C(=O)N(C2CCOCC2)C)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C19H21N3O4S/c1-12-20-16-9-14(3-4-18(16)27-12)25-11-15-10-17(21-26-15)19(23)22(2)13-5-7-24-8-6-13/h3-4,9-10,13H,5-8,11H2,1-2H3
• InChIKey: LTMWBGRANFWBTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7297031
• LogD (pH = 7.4): 1.7328731
• Log P: 1.7329137
• 摩尔折射率: 100.94 cm^3
• 极化性: 39.36666 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.65
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5