4-chloro-3-{[(oxan-4-ylmethyl)carbamoyl]amino}-N-propylbenzamide

• ChemBase编号: 696484
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: C(=O)(Nc1cc(C(=O)NCCC)ccc1Cl)NCC1CCOCC1
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)NCC1CCOCC1)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-2-7-19-16(22)13-3-4-14(18)15(10-13)21-17(23)20-11-12-5-8-24-9-6-12/h3-4,10,12H,2,5-9,11H2,1H3,(H,19,22)(H2,20,21,23)
• InChIKey: QKBKTBVACGJFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{[(oxan-4-ylmethyl)carbamoyl]amino}-N-propylbenzamide
• IUPAC传统名: 4-chloro-3-{[(oxan-4-ylmethyl)carbamoyl]amino}-N-propylbenzamide
• 别名: 4-chloro-N-propyl-3-({[(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.032358
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0805645
• LogD (pH = 7.4): 2.0805554
• Log P: 2.080565
• 摩尔折射率: 95.8404 cm^3
• 极化性: 35.811203 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: 2.28
• LOG S: -3.73
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6