4-chloro-N,N-diethyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 342958
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: C(=O)(c1cc(NC(=O)NCCCC2COCC2)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)NCCCC1COCC1)Cl)CC
• InChI: InChI=1S/C19H28ClN3O3/c1-3-23(4-2)18(24)15-7-8-16(20)17(12-15)22-19(25)21-10-5-6-14-9-11-26-13-14/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H2,21,22,25)
• InChIKey: UPFTTYCFBRRYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-diethyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 4-chloro-N,N-diethyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide
• 别名: 4-chloro-N,N-diethyl-3-[({[3-(tetrahydrofuran-3-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.0343275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.583095
• LogD (pH = 7.4): 2.5830858
• Log P: 2.5830953
• 摩尔折射率: 105.5627 cm^3
• 极化性: 39.47653 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8