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

• ChemBase编号: 760130
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H22N4O3S/c1-12-21-15-7-14(3-4-17(15)27-12)25-11-18-22-16(10-26-18)19(24)20-8-13-5-6-23(2)9-13/h3-4,7,10,13H,5-6,8-9,11H2,1-2H3,(H,20,24)
• InChIKey: ROBZGZXYQZLFEI-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 12.213932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7897378
• LogD (pH = 7.4): -0.1508536
• Log P: 1.3629578
• 摩尔折射率: 101.854 cm^3
• 极化性: 40.17318 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 0.68
• LOG S: -2.6
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6