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

• ChemBase编号: 351103
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: N1(c2ccc(C(=O)NCCN3Cc4c(OC(C3)CCCC)cccc4)cc2)CCN(CC1)C
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2ccc(cc2)N2CCN(CC2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C27H38N4O2/c1-3-4-8-25-21-30(20-23-7-5-6-9-26(23)33-25)15-14-28-27(32)22-10-12-24(13-11-22)31-18-16-29(2)17-19-31/h5-7,9-13,25H,3-4,8,14-21H2,1-2H3,(H,28,32)
• InChIKey: LVWQOLRTZUSLIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.684733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.092109084
• LogD (pH = 7.4): 3.4151936
• Log P: 4.2448816
• 摩尔折射率: 135.7825 cm^3
• 极化性: 51.954052 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: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.76
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6