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

• ChemBase编号: 697032
• 分子式: C22H22N4O3S
• 平均质量: 422.50008
• 单一同位素质量: 422.14126158
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C22H22N4O3S/c1-4-15-5-6-16(23-11-15)12-26(3)22(27)20-10-18(29-25-20)13-28-17-7-8-21-19(9-17)24-14(2)30-21/h5-11H,4,12-13H2,1-3H3
• InChIKey: GZOFBSPLGSPXDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2659495
• LogD (pH = 7.4): 3.3172967
• Log P: 3.3179903
• 摩尔折射率: 114.0402 cm^3
• 极化性: 44.30178 Å^3
• 极化表面积: 81.35 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: 3.33
• LOG S: -5.38
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6