1-[4-(dimethylamino)azepan-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase编号: 347490
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C18H29N3O/c1-19(2)16-6-5-12-21(13-11-16)18(22)14-15-7-9-17(10-8-15)20(3)4/h7-10,16H,5-6,11-14H2,1-4H3
• InChIKey: CQMROCVHAMVCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
• 别名: 1-{[4-(dimethylamino)phenyl]acetyl}-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6274663
• LogD (pH = 7.4): -0.46258685
• Log P: 1.9036163
• 摩尔折射率: 93.5055 cm^3
• 极化性: 35.58043 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.25
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4