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

• ChemBase编号: 322026
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CC1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C20H24N4O3S/c1-13-21-16-8-15(4-5-18(16)28-13)26-12-19-22-17(11-27-19)20(25)24(3)10-14-6-7-23(2)9-14/h4-5,8,11,14H,6-7,9-10,12H2,1-3H3
• InChIKey: UPPITVSSPAIALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-methylpyrrolidin-3-yl)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): -1.5596962
• LogD (pH = 7.4): 0.0837682
• Log P: 1.5866339
• 摩尔折射率: 106.7507 cm^3
• 极化性: 42.009716 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.65
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6