N-(dimethyl-1,2-oxazol-4-yl)-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 463832
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(NC(=O)c2cc(CN3[C@H](CN4CCCC4)CCC3)ccc2)c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC[C@H]1CN1CCCC1)Nc1c(C)noc1C
• InChI: InChI=1S/C22H30N4O2/c1-16-21(17(2)28-24-16)23-22(27)19-8-5-7-18(13-19)14-26-12-6-9-20(26)15-25-10-3-4-11-25/h5,7-8,13,20H,3-4,6,9-12,14-15H2,1-2H3,(H,23,27)/t20-/m0/s1
• InChIKey: QLBRTKIGQMJKCM-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.813848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0903682
• LogD (pH = 7.4): 0.1421833
• Log P: 2.277919
• 摩尔折射率: 114.0887 cm^3
• 极化性: 42.451855 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.59
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6