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

• ChemBase编号: 431716
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCC1CCOCC1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCC2CCOCC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H34N2O3/c1-2-3-7-20-17-24(16-19-6-4-5-8-21(19)27-20)12-9-22(25)23-15-18-10-13-26-14-11-18/h4-6,8,18,20H,2-3,7,9-17H2,1H3,(H,23,25)
• InChIKey: VDKOZPBIBITTBW-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-(oxan-4-ylmethyl)propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(oxan-4-ylmethyl)propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.760351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0805805
• LogD (pH = 7.4): 1.8294142
• Log P: 2.9671974
• 摩尔折射率: 108.0361 cm^3
• 极化性: 42.435047 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.24
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6