N-cyclopropyl-4-methoxy-3-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 557591
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(NC1CC1)c1cc(NC(=O)NCCc2oc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCc1ccc(o1)C)C(=O)NC1CC1
• InChI: InChI=1S/C19H23N3O4/c1-12-3-7-15(26-12)9-10-20-19(24)22-16-11-13(4-8-17(16)25-2)18(23)21-14-5-6-14/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3,(H,21,23)(H2,20,22,24)
• InChIKey: RBRSDSUJJYJQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)benzamide
• 别名: N-cyclopropyl-4-methoxy-3-[({[2-(5-methyl-2-furyl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 11.816576
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5275367
• LogD (pH = 7.4): 1.5275214
• Log P: 1.5275372
• 摩尔折射率: 99.1625 cm^3
• 极化性: 36.59769 Å^3
• 极化表面积: 92.6 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: 4
• 质子供体: 3
• Log P: 2.43
• LOG S: -3.88
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 7