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

• ChemBase编号: 847059
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)C1=CCCCC1)c1ccccc1
• Canonical SMILES: O=C(C1=CCCCC1)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c27-24(20-11-5-2-6-12-20)25-15-16-26-17-21-13-7-8-14-22(21)28-23(18-26)19-9-3-1-4-10-19/h1,3-4,7-11,13-14,23H,2,5-6,12,15-18H2,(H,25,27)
• InChIKey: DWPQRXJLRIRZPB-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]cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-1-ene-1-carboxamide
• 别名: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.732721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3017006
• LogD (pH = 7.4): 3.9639287
• Log P: 4.355439
• 摩尔折射率: 112.8494 cm^3
• 极化性: 43.747433 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: 4.75
• LOG S: -5.53
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5