N-(2-methylphenyl)-N'-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanediamide

• ChemBase编号: 335603
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C22H33N3O3/c1-18-8-4-5-9-19(18)24-21(27)16-20(26)23-17-22(10-6-2-3-7-11-22)25-12-14-28-15-13-25/h4-5,8-9H,2-3,6-7,10-17H2,1H3,(H,23,26)(H,24,27)
• InChIKey: JBTSIKBEBHZNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-N'-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanediamide
• IUPAC传统名: N-(2-methylphenyl)-N'-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanediamide
• 别名: N-(2-methylphenyl)-N'-[(1-morpholin-4-ylcycloheptyl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.184173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8293926
• LogD (pH = 7.4): 2.5318334
• Log P: 3.0010915
• 摩尔折射率: 111.6236 cm^3
• 极化性: 42.884346 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6