2-methyl-N-(2-methylpropyl)-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 572302
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(c(NC(=O)NCCCC2COCC2)ccc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1C)NC(=O)NCCCC1COCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)12-22-19(24)17-7-4-8-18(15(17)3)23-20(25)21-10-5-6-16-9-11-26-13-16/h4,7-8,14,16H,5-6,9-13H2,1-3H3,(H,22,24)(H2,21,23,25)
• InChIKey: OSHBXJFVHCOOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-methylpropyl)-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methyl-N-(2-methylpropyl)-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzamide
• 别名: N-isobutyl-2-methyl-3-[({[3-(tetrahydrofuran-3-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.428136
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7994828
• LogD (pH = 7.4): 2.7994828
• Log P: 2.799483
• 摩尔折射率: 105.1494 cm^3
• 极化性: 39.325977 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 2.57
• LOG S: -4.03
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8