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

• ChemBase编号: 444043
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(Cc1noc(c1)C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N(Cc1noc(c1)C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-8-14(21-27-12)10-22(2)18(26)13-4-5-17-16(9-13)20-19(23(17)3)24-7-6-15(25)11-24/h4-5,8-9,15,25H,6-7,10-11H2,1-3H3/t15-/m0/s1
• InChIKey: JFPBAFOPRMNAAZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N,1-dimethyl-N-[(5-methyl-3-isoxazolyl)methyl]-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): 1.0460278
• LogD (pH = 7.4): 1.1992297
• Log P: 1.201618
• 摩尔折射率: 102.1799 cm^3
• 极化性: 38.669228 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: -0.62
• LOG S: -2.67
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4