2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 749516
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-15-8-5-6-9-16(15)18(20(2)3)19(24)22-11-7-10-21(12-13-22)17(23)14-25-4/h5-6,8-9,18H,7,10-14H2,1-4H3
• InChIKey: CSDUIMBJLQVZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
• 别名: 2-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-N,N-dimethyl-1-(2-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 19.824694
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.225135
• LogD (pH = 7.4): 0.3913469
• Log P: 0.7182652
• 摩尔折射率: 98.7275 cm^3
• 极化性: 38.096874 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.75
• LOG S: -3.23
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5