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

• ChemBase编号: 494896
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(C(=O)N(C2(CC2)COC)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: COCC1(CC1)N(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C19H21N3O4S/c1-12-20-14-8-13(4-5-16(14)27-12)25-10-17-21-15(9-26-17)18(23)22(2)19(6-7-19)11-24-3/h4-5,8-9H,6-7,10-11H2,1-3H3
• InChIKey: IXUBFUXDXJMKNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8414278
• LogD (pH = 7.4): 1.8445566
• Log P: 1.8445966
• 摩尔折射率: 99.3257 cm^3
• 极化性: 39.362396 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: -0.16
• LOG S: -3.2
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7