2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide

• ChemBase编号: 325318
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CC(=O)NCCN1CCN(CC1)C
• Canonical SMILES: CCCCC1CN(CC(=O)NCCN2CCN(CC2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H36N4O2/c1-3-4-8-20-17-26(16-19-7-5-6-9-21(19)28-20)18-22(27)23-10-11-25-14-12-24(2)13-15-25/h5-7,9,20H,3-4,8,10-18H2,1-2H3,(H,23,27)
• InChIKey: VDPMBJCBTGVADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
• 别名: 2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-methyl-1-piperazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.708896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8071265
• LogD (pH = 7.4): 1.1844776
• Log P: 2.174162
• 摩尔折射率: 114.1124 cm^3
• 极化性: 44.80186 Å^3
• 极化表面积: 48.05 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -1.16
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6