2-(3-methoxyphenoxy)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 558153
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)COc2cc(OC)ccc2)CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O3/c1-17-7-3-4-10-20(17)22-11-6-12-23(14-13-22)21(24)16-26-19-9-5-8-18(15-19)25-2/h3-5,7-10,15H,6,11-14,16H2,1-2H3
• InChIKey: UJTYVRMCFIODQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-methoxyphenoxy)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(3-methoxyphenoxy)acetyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 16.574263
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9610136
• LogD (pH = 7.4): 3.0860648
• Log P: 3.087917
• 摩尔折射率: 103.1398 cm^3
• 极化性: 39.39128 Å^3
• 极化表面积: 42.01 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: 2.98
• LOG S: -4.33
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5