(3S)-N,N-dimethyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 564906
• 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)N1C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C19H22N4O3S/c1-12-20-15-8-14(4-5-17(15)27-12)25-11-18-21-16(10-26-18)19(24)23-7-6-13(9-23)22(2)3/h4-5,8,10,13H,6-7,9,11H2,1-3H3/t13-/m0/s1
• InChIKey: SFKFLKRUGPYZDF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-amine
• 别名: (3S)-N,N-dimethyl-1-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6302626
• LogD (pH = 7.4): 0.043208886
• Log P: 1.4690853
• 摩尔折射率: 101.7671 cm^3
• 极化性: 40.17304 Å^3
• 极化表面积: 71.7 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: 0
• Log P: -0.53
• LOG S: -2.88
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5