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

• ChemBase编号: 318834
• 分子式: C24H26N2O2S
• 平均质量: 406.54044
• 单一同位素质量: 406.17149908
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NC(Cc1cscc1)C
• Canonical SMILES: O=C(NC(Cc1ccsc1)C)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H26N2O2S/c1-18(13-19-11-12-29-17-19)25-24(27)16-26-14-21-9-5-6-10-22(21)28-23(15-26)20-7-3-2-4-8-20/h2-12,17-18,23H,13-16H2,1H3,(H,25,27)
• InChIKey: IWXYILNIKHLHEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9921913
• LogD (pH = 7.4): 4.336857
• Log P: 4.4745545
• 摩尔折射率: 117.0734 cm^3
• 极化性: 45.574615 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6