N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 465067
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C20H23FN2O3/c1-23(2)19(15-5-7-16(21)8-6-15)20(24)22-13-14-4-9-17-18(12-14)26-11-3-10-25-17/h4-9,12,19H,3,10-11,13H2,1-2H3,(H,22,24)
• InChIKey: ADEZZOYKKZKUTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.311281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9387073
• LogD (pH = 7.4): 2.3119946
• Log P: 2.461583
• 摩尔折射率: 97.8013 cm^3
• 极化性: 37.670925 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5