N-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-3-propanamidobenzamide

• ChemBase编号: 605613
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N(Cc1cc(OCC=C)ccc1)C)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1cccc(c1)NC(=O)CC)C
• InChI: InChI=1S/C21H24N2O3/c1-4-12-26-19-11-6-8-16(13-19)15-23(3)21(25)17-9-7-10-18(14-17)22-20(24)5-2/h4,6-11,13-14H,1,5,12,15H2,2-3H3,(H,22,24)
• InChIKey: PVTFCVPCOXAALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-3-propanamidobenzamide
• IUPAC传统名: N-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-3-propanamidobenzamide
• 别名: N-[3-(allyloxy)benzyl]-N-methyl-3-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.83942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5075362
• LogD (pH = 7.4): 3.507536
• Log P: 3.5075362
• 摩尔折射率: 104.6582 cm^3
• 极化性: 39.11197 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8