(2S)-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 419049
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H18N4O4S/c1-10-20-12-7-11(4-5-15(12)27-10)25-9-16-21-13(8-26-16)18(24)22-6-2-3-14(22)17(19)23/h4-5,7-8,14H,2-3,6,9H2,1H3,(H2,19,23)/t14-/m0/s1
• InChIKey: KKSGOUSDRBSESD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: 1-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.667155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7878645
• LogD (pH = 7.4): 0.79099333
• Log P: 0.7910334
• 摩尔折射率: 96.3745 cm^3
• 极化性: 38.07381 Å^3
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.94
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 5