N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 781623
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(Cc1c(onc1C)C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H25N5O3/c1-12-16(13(2)28-22-12)11-23(3)19(27)14-5-6-18-17(9-14)21-20(24(18)4)25-8-7-15(26)10-25/h5-6,9,15,26H,7-8,10-11H2,1-4H3/t15-/m0/s1
• InChIKey: TYAXTBLAGBVJNK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N,1-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0955933
• LogD (pH = 7.4): 1.249122
• Log P: 1.2515162
• 摩尔折射率: 107.2936 cm^3
• 极化性: 40.42717 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.17
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4