N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]cyclopent-1-ene-1-carboxamide

• ChemBase编号: 634911
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)C1=CCCC1)c1ccccc1
• Canonical SMILES: O=C(C1=CCCC1)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-23(19-10-4-5-11-19)24-14-15-25-16-20-12-6-7-13-21(20)27-22(17-25)18-8-2-1-3-9-18/h1-3,6-10,12-13,22H,4-5,11,14-17H2,(H,24,26)
• InChIKey: SQASFGZLRHHZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclopent-1-ene-1-carboxamide
• 别名: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.695319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8571321
• LogD (pH = 7.4): 3.51936
• Log P: 3.9108706
• 摩尔折射率: 108.2484 cm^3
• 极化性: 41.902294 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.2
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5