N-[(2-chlorophenyl)methyl]-5-[(dimethylamino)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide

• ChemBase编号: 380636
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)CC=C)oc(cc1)CN(C)C
• Canonical SMILES: C=CCN(C(=O)c1ccc(o1)CN(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN2O2/c1-4-11-21(12-14-7-5-6-8-16(14)19)18(22)17-10-9-15(23-17)13-20(2)3/h4-10H,1,11-13H2,2-3H3
• InChIKey: FPZKSQSXDVBBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-5-[(dimethylamino)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-5-[(dimethylamino)methyl]-N-(prop-2-en-1-yl)furan-2-carboxamide
• 别名: N-allyl-N-(2-chlorobenzyl)-5-[(dimethylamino)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2013707
• LogD (pH = 7.4): 2.8626645
• Log P: 3.2526505
• 摩尔折射率: 94.321 cm^3
• 极化性: 35.662792 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.44
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7