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

• ChemBase编号: 353271
• 分子式: C24H24N2O3S
• 平均质量: 420.52396
• 单一同位素质量: 420.15076364
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H24N2O3S/c1-17(27)23-13-20(16-30-23)24(28)25-11-12-26-14-19-9-5-6-10-21(19)29-22(15-26)18-7-3-2-4-8-18/h2-10,13,16,22H,11-12,14-15H2,1H3,(H,25,28)
• InChIKey: FHNFAPXLHRLFKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.47
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.617836
• LogD (pH = 7.4): 3.6571257
• Log P: 3.7162528
• 摩尔折射率: 118.7345 cm^3
• 极化性: 45.436447 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.138991
• 质子受体: 4