2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 362140
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(onc(c1)C)CN(C(=O)CN1CC(CC1)N(C)C)C
• Canonical SMILES: CN(C1CCN(C1)CC(=O)N(Cc1onc(c1)C)C)C
• InChI: InChI=1S/C14H24N4O2/c1-11-7-13(20-15-11)9-17(4)14(19)10-18-6-5-12(8-18)16(2)3/h7,12H,5-6,8-10H2,1-4H3
• InChIKey: WWGMZWICYJRKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8699787
• LogD (pH = 7.4): -2.353429
• Log P: -0.5842015
• 摩尔折射率: 78.7976 cm^3
• 极化性: 30.031536 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: -0.85
• LOG S: -1.83
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5