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

• ChemBase编号: 552425
• 分子式: C30H30N2O3S
• 平均质量: 498.6358
• 单一同位素质量: 498.19771383
• SMILES: c1(sc(cc1)CN1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C30H30N2O3S/c1-21(33)31-28-15-13-26(36-28)20-32-16-17-35-27-14-12-24(18-25(27)19-32)30(34)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,18,29-30,34H,16-17,19-20H2,1H3,(H,31,33)
• InChIKey: MUGMEGUPIMKZCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.175088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.045041
• LogD (pH = 7.4): 5.318292
• Log P: 5.4308357
• 摩尔折射率: 145.0406 cm^3
• 极化性: 55.70456 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.86
• LOG S: -5.79
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7