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

• ChemBase编号: 857422
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H27N3O2/c1-17-16-22-11-10-19(17)23-12-5-13-24(15-14-23)21(25)9-8-18-6-3-4-7-20(18)26-2/h3-4,6-7,10-11,16H,5,8-9,12-15H2,1-2H3
• InChIKey: HVRSBKZLASRNGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6477836
• LogD (pH = 7.4): 1.7079822
• Log P: 2.6322496
• 摩尔折射率: 104.3437 cm^3
• 极化性: 39.652824 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