4-[5-(3-methoxyphenyl)furan-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 857788
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CCN(C(=O)N(C)C)CC2)oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H23N3O4/c1-20(2)19(24)22-11-9-21(10-12-22)18(23)17-8-7-16(26-17)14-5-4-6-15(13-14)25-3/h4-8,13H,9-12H2,1-3H3
• InChIKey: BOGKPTZKPYJQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-methoxyphenyl)furan-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[5-(3-methoxyphenyl)furan-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[5-(3-methoxyphenyl)-2-furoyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92886055
• LogD (pH = 7.4): 0.9288606
• Log P: 0.9288606
• 摩尔折射率: 97.589 cm^3
• 极化性: 38.017227 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.38
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3