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

• ChemBase编号: 335359
• 分子式: C26H28N2O2
• 平均质量: 400.51272
• 单一同位素质量: 400.21507815
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)CCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CCc1ccccc1)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H28N2O2/c29-26(16-15-21-9-3-1-4-10-21)27-17-18-28-19-23-13-7-8-14-24(23)30-25(20-28)22-11-5-2-6-12-22/h1-14,25H,15-20H2,(H,27,29)
• InChIKey: GBCZTPOWUUMVRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.783229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6157978
• LogD (pH = 7.4): 4.278374
• Log P: 4.670458
• 摩尔折射率: 120.0942 cm^3
• 极化性: 46.96302 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.34
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7