2-chloro-5-{[(oxan-3-ylmethyl)carbamoyl]amino}-N-propylbenzamide

• ChemBase编号: 440600
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: c1(C(=O)NCCC)c(ccc(NC(=O)NCC2COCCC2)c1)Cl
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)NC(=O)NCC1CCCOC1
• InChI: InChI=1S/C17H24ClN3O3/c1-2-7-19-16(22)14-9-13(5-6-15(14)18)21-17(23)20-10-12-4-3-8-24-11-12/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H,19,22)(H2,20,21,23)
• InChIKey: TURIXSJKPXEJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{[(oxan-3-ylmethyl)carbamoyl]amino}-N-propylbenzamide
• IUPAC传统名: 2-chloro-5-{[(oxan-3-ylmethyl)carbamoyl]amino}-N-propylbenzamide
• 别名: 2-chloro-N-propyl-5-({[(tetrahydro-2H-pyran-3-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.979079
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1221216
• LogD (pH = 7.4): 2.1221206
• Log P: 2.1221216
• 摩尔折射率: 95.7416 cm^3
• 极化性: 35.809418 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.09
• LOG S: -3.56
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6