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

• ChemBase编号: 589968
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C21H25N3O4S/c1-14-22-18-11-16(6-7-20(18)29-14)27-13-17-12-19(23-28-17)21(25)24(2)9-8-15-5-3-4-10-26-15/h6-7,11-12,15H,3-5,8-10,13H2,1-2H3
• InChIKey: XCBZNZIUIMJCPG-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-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6916344
• LogD (pH = 7.4): 2.6948044
• Log P: 2.694845
• 摩尔折射率: 110.1856 cm^3
• 极化性: 43.035553 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.66
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7