1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)-3-phenylpropan-1-one

• ChemBase编号: 706263
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: C(=O)(N1CCN(CCC1)C)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H28N2O/c1-18-9-6-7-12-20(18)21(19-10-4-3-5-11-19)17-22(25)24-14-8-13-23(2)15-16-24/h3-7,9-12,21H,8,13-17H2,1-2H3
• InChIKey: RFYJXEFTNXLIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)-3-phenylpropan-1-one
• IUPAC传统名: 1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methylphenyl)-3-phenylpropan-1-one
• 别名: 1-methyl-4-[3-(2-methylphenyl)-3-phenylpropanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0170709
• LogD (pH = 7.4): 2.786409
• Log P: 3.537296
• 摩尔折射率: 104.1825 cm^3
• 极化性: 40.309483 Å^3
• 极化表面积: 23.55 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: 3.42
• LOG S: -3.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4