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

• ChemBase编号: 507016
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC1(CC1)COC
• Canonical SMILES: COCC1(CNC(=O)c2coc(n2)COc2ccc3c(c2)nc(s3)C)CC1
• InChI: InChI=1S/C19H21N3O4S/c1-12-21-14-7-13(3-4-16(14)27-12)25-9-17-22-15(8-26-17)18(23)20-10-19(5-6-19)11-24-2/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,23)
• InChIKey: XNKCDYIKIZGPIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.209635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7963274
• LogD (pH = 7.4): 1.7994503
• Log P: 1.7994963
• 摩尔折射率: 99.1507 cm^3
• 极化性: 39.362556 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.55
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8