2-chloro-4-({[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoyl}amino)-N,N-dimethylbenzamide

• ChemBase编号: 556041
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(C(=O)N(C)C)c(cc(NC(=O)NCC(Cc2occc2)CO)cc1)Cl
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)Nc1ccc(c(c1)Cl)C(=O)N(C)C
• InChI: InChI=1S/C18H22ClN3O4/c1-22(2)17(24)15-6-5-13(9-16(15)19)21-18(25)20-10-12(11-23)8-14-4-3-7-26-14/h3-7,9,12,23H,8,10-11H2,1-2H3,(H2,20,21,25)
• InChIKey: IYQLSQUDEKZDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoyl}amino)-N,N-dimethylbenzamide
• IUPAC传统名: 2-chloro-4-({[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoyl}amino)-N,N-dimethylbenzamide
• 别名: 2-chloro-4-[({[3-(2-furyl)-2-(hydroxymethyl)propyl]amino}carbonyl)amino]-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.767717
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3350168
• LogD (pH = 7.4): 1.3350152
• Log P: 1.335017
• 摩尔折射率: 100.986 cm^3
• 极化性: 37.43596 Å^3
• 极化表面积: 94.81 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: 2.42
• LOG S: -4.04
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 7