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

• ChemBase编号: 771619
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(C(=O)N(CC2CC2)C(C)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: CC(N(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CC1CC1)C
• InChI: InChI=1S/C20H23N3O3S/c1-12(2)23(9-14-4-5-14)20(24)17-10-26-19(22-17)11-25-15-6-7-18-16(8-15)21-13(3)27-18/h6-8,10,12,14H,4-5,9,11H2,1-3H3
• InChIKey: NTXIDQZLEOGWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-isopropyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-N-isopropyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0530303
• LogD (pH = 7.4): 3.0561593
• Log P: 3.056199
• 摩尔折射率: 102.2908 cm^3
• 极化性: 40.480698 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.38
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7