N-(furan-2-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 677381
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2occc2)CC=C)ccc1C
• Canonical SMILES: C=CCN(C(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1ccco1
• InChI: InChI=1S/C19H21N3O3/c1-3-9-21(13-16-5-4-11-25-16)18(23)15-7-6-14(2)17(12-15)22-10-8-20-19(22)24/h3-7,11-12H,1,8-10,13H2,2H3,(H,20,24)
• InChIKey: PGPYFKGNDZRPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-(2-furylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1210113
• LogD (pH = 7.4): 2.1210113
• Log P: 2.1210113
• 摩尔折射率: 95.7205 cm^3
• 极化性: 35.645615 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6