1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2,5-dimethoxyphenyl)ethan-1-one

• ChemBase编号: 344696
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCCN(CC1)C1CCCC1)OC
• InChI: InChI=1S/C20H30N2O3/c1-24-18-8-9-19(25-2)16(14-18)15-20(23)22-11-5-10-21(12-13-22)17-6-3-4-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3
• InChIKey: AFQJTIGTJPTQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2,5-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
• 别名: 1-cyclopentyl-4-[(2,5-dimethoxyphenyl)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.020073
• LogD (pH = 7.4): 0.556858
• Log P: 2.1978424
• 摩尔折射率: 99.2363 cm^3
• 极化性: 38.735073 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.36
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5