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

• ChemBase编号: 570094
• 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)NCCN1CCCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C19H22N4O3S/c1-13-21-15-10-14(4-5-17(15)27-13)25-12-18-22-16(11-26-18)19(24)20-6-9-23-7-2-3-8-23/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,20,24)
• InChIKey: BYAVGOVHOIBYIW-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-[2-(pyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(pyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.201439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7483584
• LogD (pH = 7.4): 1.0166228
• Log P: 1.7030048
• 摩尔折射率: 101.8448 cm^3
• 极化性: 40.173176 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 0.56
• LOG S: -2.5
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7