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

• ChemBase编号: 529707
• 分子式: C24H26N2O2S
• 平均质量: 406.54044
• 单一同位素质量: 406.17149908
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)CCc1sccc1)c1ccccc1
• Canonical SMILES: O=C(CCc1cccs1)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H26N2O2S/c27-24(13-12-21-10-6-16-29-21)25-14-15-26-17-20-9-4-5-11-22(20)28-23(18-26)19-7-2-1-3-8-19/h1-11,16,23H,12-15,17-18H2,(H,25,27)
• InChIKey: DYDGZGNHYMHJIX-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]-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(thiophen-2-yl)propanamide
• 别名: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.618442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5286791
• LogD (pH = 7.4): 4.1912556
• Log P: 4.583339
• 摩尔折射率: 117.1381 cm^3
• 极化性: 45.576187 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: 4.6
• LOG S: -5.29
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7