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

• ChemBase编号: 347523
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H26N2O3/c1-15-5-8-17(9-6-15)20(23(2)3)21(24)22-14-16-7-10-18-19(13-16)26-12-4-11-25-18/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,22,24)
• InChIKey: JZRZTAAVSMOUFD-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-methylphenyl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.092804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.956993
• LogD (pH = 7.4): 2.5413458
• Log P: 2.8323023
• 摩尔折射率: 102.6261 cm^3
• 极化性: 39.77124 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: 3.54
• LOG S: -4.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5