3-(4-methoxyphenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 780990
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C21H27N3O2/c1-17-16-19(10-11-22-17)23-12-3-13-24(15-14-23)21(25)9-6-18-4-7-20(26-2)8-5-18/h4-5,7-8,10-11,16H,3,6,9,12-15H2,1-2H3
• InChIKey: NSRUZPJVEBHLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(4-methoxyphenyl)propanoyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8022616
• LogD (pH = 7.4): 0.99720895
• Log P: 2.2501984
• 摩尔折射率: 103.894 cm^3
• 极化性: 39.652733 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.33
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5