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

• ChemBase编号: 601694
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(onc(c1)C)CN1CC(CNC(=O)c2cc(c(cc2)C)C)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(C1)CNC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-4-5-17(8-14(13)2)19(23)20-10-16-6-7-22(11-16)12-18-9-15(3)21-24-18/h4-5,8-9,16H,6-7,10-12H2,1-3H3,(H,20,23)
• InChIKey: QIITWBYHNAWTNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1972328
• LogD (pH = 7.4): 1.5700071
• Log P: 2.2991898
• 摩尔折射率: 96.2084 cm^3
• 极化性: 35.871334 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.27
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5