N-(dimethyl-1,2-oxazol-4-yl)-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 531933
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(NC(=O)c2ccc(CN3C(c4onc(c4)C)CCC3)cc2)c(onc1C)C
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc(cc1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C21H24N4O3/c1-13-11-19(28-23-13)18-5-4-10-25(18)12-16-6-8-17(9-7-16)21(26)22-20-14(2)24-27-15(20)3/h6-9,11,18H,4-5,10,12H2,1-3H3,(H,22,26)
• InChIKey: QBCKCGOUDBTSCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.781211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10492929
• LogD (pH = 7.4): 1.6518066
• Log P: 2.3079586
• 摩尔折射率: 109.0522 cm^3
• 极化性: 39.803738 Å^3
• 极化表面积: 84.4 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: 1
• Log P: 1.15
• LOG S: -2.95
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5