1-(4-aminoazepan-1-yl)-2-(4-chloro-3,5-dimethylphenoxy)-2-methylpropan-1-one

• ChemBase编号: 634346
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: C(=O)(C(Oc1cc(c(c(c1)C)Cl)C)(C)C)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)C(Oc1cc(C)c(c(c1)C)Cl)(C)C
• InChI: InChI=1S/C18H27ClN2O2/c1-12-10-15(11-13(2)16(12)19)23-18(3,4)17(22)21-8-5-6-14(20)7-9-21/h10-11,14H,5-9,20H2,1-4H3
• InChIKey: VNDBGXNQXYIOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminoazepan-1-yl)-2-(4-chloro-3,5-dimethylphenoxy)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-aminoazepan-1-yl)-2-(4-chloro-3,5-dimethylphenoxy)-2-methylpropan-1-one
• 别名: 1-[2-(4-chloro-3,5-dimethylphenoxy)-2-methylpropanoyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27587655
• LogD (pH = 7.4): 0.81919324
• Log P: 3.2949255
• 摩尔折射率: 94.3422 cm^3
• 极化性: 36.813427 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.59
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3