N-cyclopropyl-2-[4-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 383053
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(Nc1ccc(CC(=O)NC2CC2)cc1)NCCc1oc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)NC1CC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-2-9-17(25-13)10-11-20-19(24)22-16-5-3-14(4-6-16)12-18(23)21-15-7-8-15/h2-6,9,15H,7-8,10-12H2,1H3,(H,21,23)(H2,20,22,24)
• InChIKey: TZAAMHAXCNTRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-cyclopropyl-2-{4-[({[2-(5-methyl-2-furyl)ethyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.563341
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6653738
• LogD (pH = 7.4): 1.6653736
• Log P: 1.6653738
• 摩尔折射率: 96.7507 cm^3
• 极化性: 36.10526 Å^3
• 极化表面积: 83.37 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: 3
• Log P: 1.61
• LOG S: -3.06
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 7