2-chloro-4-({methyl[2-(oxan-4-yl)ethyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase编号: 651101
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: c1(c(cc(NC(=O)N(CCC2CCOCC2)C)cc1)Cl)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C19H28ClN3O3/c1-3-9-21-18(24)16-5-4-15(13-17(16)20)22-19(25)23(2)10-6-14-7-11-26-12-8-14/h4-5,13-14H,3,6-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: YYFVOFZLXSGBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({methyl[2-(oxan-4-yl)ethyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC传统名: 2-chloro-4-({methyl[2-(oxan-4-yl)ethyl]carbamoyl}amino)-N-propylbenzamide
• 别名: 2-chloro-4-[({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}carbonyl)amino]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 12.595276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6708558
• LogD (pH = 7.4): 2.6708534
• Log P: 2.670856
• 摩尔折射率: 105.4151 cm^3
• 极化性: 39.478233 Å^3
• 极化表面积: 70.67 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: 2.35
• LOG S: -3.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7