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

• ChemBase编号: 542932
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(Cc1nc(on1)C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C18H22N6O3/c1-11-19-16(21-27-11)10-22(2)17(26)12-4-5-15-14(8-12)20-18(23(15)3)24-7-6-13(25)9-24/h4-5,8,13,25H,6-7,9-10H2,1-3H3/t13-/m0/s1
• InChIKey: HQTSAYNVVHSJRD-ZDUSSCGKSA-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-1,2,4-oxadiazol-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-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N,1-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0113575
• LogD (pH = 7.4): 1.1649073
• Log P: 1.1672982
• 摩尔折射率: 100.6779 cm^3
• 极化性: 37.819744 Å^3
• 极化表面积: 100.52 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: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.34
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4