5-[({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 410309
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(oc(cc1)CNC(=O)Nc1cc(OC2CCCC2)ccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C19H23N3O4/c1-20-18(23)17-10-9-16(26-17)12-21-19(24)22-13-5-4-8-15(11-13)25-14-6-2-3-7-14/h4-5,8-11,14H,2-3,6-7,12H2,1H3,(H,20,23)(H2,21,22,24)
• InChIKey: YVUAOKKDZLAFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-[({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-{[({[3-(cyclopentyloxy)phenyl]amino}carbonyl)amino]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.035658
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0771546
• LogD (pH = 7.4): 2.0771537
• Log P: 2.0771546
• 摩尔折射率: 98.2269 cm^3
• 极化性: 36.676853 Å^3
• 极化表面积: 92.6 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: 4
• 质子供体: 3
• Log P: 2.5
• LOG S: -3.94
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 6