N-(5-{[7-(cyclohex-1-en-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 864725
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(sc(cc1)CN1Cc2cc(C3=CCCCC3)ccc2OCC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCOc2c(C1)cc(cc2)C1=CCCCC1
• InChI: InChI=1S/C22H26N2O2S/c1-16(25)23-22-10-8-20(27-22)15-24-11-12-26-21-9-7-18(13-19(21)14-24)17-5-3-2-4-6-17/h5,7-10,13H,2-4,6,11-12,14-15H2,1H3,(H,23,25)
• InChIKey: ZZVSEBRQKUBPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[7-(cyclohex-1-en-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[7-(cyclohex-1-en-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[7-(1-cyclohexen-1-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.175729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9394598
• LogD (pH = 7.4): 4.32122
• Log P: 4.4746504
• 摩尔折射率: 111.6619 cm^3
• 极化性: 42.4453 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.89
• LOG S: -5.36
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4