N-methyl-N-{1-[3-(prop-2-en-1-yloxy)benzoyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 375997
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(N(C(=O)C)C)CC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C17H22N2O3/c1-4-10-22-16-7-5-6-14(11-16)17(21)19-9-8-15(12-19)18(3)13(2)20/h4-7,11,15H,1,8-10,12H2,2-3H3
• InChIKey: OZSSRGOAOPFJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[3-(prop-2-en-1-yloxy)benzoyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-{1-[3-(prop-2-en-1-yloxy)benzoyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[3-(allyloxy)benzoyl]-3-pyrrolidinyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0385574
• LogD (pH = 7.4): 1.0385575
• Log P: 1.0385575
• 摩尔折射率: 85.4126 cm^3
• 极化性: 32.49482 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5