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

• ChemBase编号: 486510
• 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)NC(COC)CC
• Canonical SMILES: CCCCC1CN(CCC(=O)NC(COC)CC)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H34N2O3/c1-4-6-10-19-15-23(14-17-9-7-8-11-20(17)26-19)13-12-21(24)22-18(5-2)16-25-3/h7-9,11,18-19H,4-6,10,12-16H2,1-3H3,(H,22,24)
• InChIKey: GUIASCYHKRRLRE-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-(1-methoxybutan-2-yl)propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-methoxybutan-2-yl)propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(methoxymethyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.610086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59536177
• LogD (pH = 7.4): 2.3529134
• Log P: 3.4375324
• 摩尔折射率: 104.7289 cm^3
• 极化性: 41.322544 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -4.1
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6