1-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 730645
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1CCN(C(=O)C2CC2)CCC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCCN(CC1)C(=O)C1CC1)N(C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-6-4-7-17(14-15)18(21(2)3)20(25)23-11-5-10-22(12-13-23)19(24)16-8-9-16/h4,6-7,14,16,18H,5,8-13H2,1-3H3
• InChIKey: SQSAMAFUSUBDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-methylphenyl)ethanone
• 别名: 2-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]-N,N-dimethyl-1-(3-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22023146
• LogD (pH = 7.4): 1.3724705
• Log P: 1.6721829
• 摩尔折射率: 99.6733 cm^3
• 极化性: 38.5135 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.9
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4