4-chloro-N,N-diethyl-3-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 767161
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: C(=O)(c1cc(NC(=O)NCCc2oc(cc2)C)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)NCCc1ccc(o1)C)Cl)CC
• InChI: InChI=1S/C19H24ClN3O3/c1-4-23(5-2)18(24)14-7-9-16(20)17(12-14)22-19(25)21-11-10-15-8-6-13(3)26-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,21,22,25)
• InChIKey: GNSDETASZTXBOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0326
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7609804
• LogD (pH = 7.4): 2.7609708
• Log P: 2.7609806
• 摩尔折射率: 104.6868 cm^3
• 极化性: 38.53265 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 3.23
• LOG S: -4.71
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7