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

• ChemBase编号: 485819
• 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(Cc2ccncc2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-6-3-2-5-19(20)7-8-21(25)24-14-4-13-23(15-16-24)17-18-9-11-22-12-10-18/h2-3,5-6,9-12H,4,7-8,13-17H2,1H3
• InChIKey: XGECOFQLJDHRCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.087368004
• LogD (pH = 7.4): 1.5702302
• Log P: 1.952181
• 摩尔折射率: 103.4166 cm^3
• 极化性: 40.12062 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6