4-cyclobutanecarbonyl-N-[2-(2-methylpropoxy)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 465325
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)Nc1c(OCC(C)C)cccc1
• Canonical SMILES: CC(COc1ccccc1NC(=O)N1CCCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)15-27-19-10-4-3-9-18(19)22-21(26)24-12-6-11-23(13-14-24)20(25)17-7-5-8-17/h3-4,9-10,16-17H,5-8,11-15H2,1-2H3,(H,22,26)
• InChIKey: HTDPSAMVSUMUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-N-[2-(2-methylpropoxy)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-cyclobutanecarbonyl-N-[2-(2-methylpropoxy)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(cyclobutylcarbonyl)-N-(2-isobutoxyphenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.872518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7697327
• LogD (pH = 7.4): 2.7697194
• Log P: 2.7697332
• 摩尔折射率: 106.7854 cm^3
• 极化性: 40.71707 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5