3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

• ChemBase编号: 497478
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCC(CO)(C)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCC(CO)(C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H34N2O3/c1-4-5-9-18-14-23(13-17-8-6-7-10-19(17)26-18)12-11-20(25)22-15-21(2,3)16-24/h6-8,10,18,24H,4-5,9,11-16H2,1-3H3,(H,22,25)
• InChIKey: LVHOOQNOJCRSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.010206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2654582E-4
• LogD (pH = 7.4): 1.7491604
• Log P: 2.8869436
• 摩尔折射率: 104.6596 cm^3
• 极化性: 41.24948 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.11
• LOG S: -3.86
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7