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

• ChemBase编号: 713433
• 分子式: C25H28N2O3S
• 平均质量: 436.56642
• 单一同位素质量: 436.18206377
• SMILES: c1(sc(cc1)CN1Cc2cc(C(c3ccccc3)OCC)ccc2OCC1)NC(=O)C
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C25H28N2O3S/c1-3-29-25(19-7-5-4-6-8-19)20-9-11-23-21(15-20)16-27(13-14-30-23)17-22-10-12-24(31-22)26-18(2)28/h4-12,15,25H,3,13-14,16-17H2,1-2H3,(H,26,28)
• InChIKey: PJRDMIMZGIUDIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.175718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2568083
• LogD (pH = 7.4): 4.530614
• Log P: 4.643332
• 摩尔折射率: 125.2188 cm^3
• 极化性: 48.094326 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.48
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5