1-cyclobutanecarbonyl-4-[(2,4,5-trimethylphenyl)methyl]-1,4-diazepane

• ChemBase编号: 749601
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: C(=O)(N1CCN(Cc2cc(c(cc2C)C)C)CCC1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C20H30N2O/c1-15-12-17(3)19(13-16(15)2)14-21-8-5-9-22(11-10-21)20(23)18-6-4-7-18/h12-13,18H,4-11,14H2,1-3H3
• InChIKey: QQQSKPZJYPPZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[(2,4,5-trimethylphenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[(2,4,5-trimethylphenyl)methyl]-1,4-diazepane
• 别名: 1-(cyclobutylcarbonyl)-4-(2,4,5-trimethylbenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0840657
• LogD (pH = 7.4): 2.8550787
• Log P: 3.8132453
• 摩尔折射率: 96.9112 cm^3
• 极化性: 37.169262 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3