2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 697552
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c12c(OCCCO1)ccc(c2)CNCC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H21FN2O3/c20-16-5-2-1-4-15(16)12-22-19(23)13-21-11-14-6-7-17-18(10-14)25-9-3-8-24-17/h1-2,4-7,10,21H,3,8-9,11-13H2,(H,22,23)
• InChIKey: VWDSAKAZUPIGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
• 别名: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.214682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57264614
• LogD (pH = 7.4): 1.1605971
• Log P: 1.8665787
• 摩尔折射率: 92.7613 cm^3
• 极化性: 35.83585 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6