N-cyclopropyl-2-[4-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 691741
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C(=O)(Nc1ccc(CC(=O)NC2CC2)cc1)NCC1(COC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)NC1CC1)NCC1(C)COC1
• InChI: InChI=1S/C17H23N3O3/c1-17(10-23-11-17)9-18-16(22)20-14-4-2-12(3-5-14)8-15(21)19-13-6-7-13/h2-5,13H,6-11H2,1H3,(H,19,21)(H2,18,20,22)
• InChIKey: MVOZWYHVLGSSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-cyclopropyl-2-{4-[({[(3-methyloxetan-3-yl)methyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.561388
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.84359825
• LogD (pH = 7.4): 0.843598
• Log P: 0.8435983
• 摩尔折射率: 87.9137 cm^3
• 极化性: 33.377857 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: -0.1
• LOG S: -2.74
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6