1-(4-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 696747
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)COC)CCN(Cc2ccc(OC3CCCC3)cc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-24-16-20(23)22-12-4-11-21(13-14-22)15-17-7-9-19(10-8-17)25-18-5-2-3-6-18/h7-10,18H,2-6,11-16H2,1H3
• InChIKey: FQMXTLSBYUINFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 1-[4-(cyclopentyloxy)benzyl]-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0030982583
• LogD (pH = 7.4): 1.6708229
• Log P: 2.0715253
• 摩尔折射率: 99.1172 cm^3
• 极化性: 38.75113 Å^3
• 极化表面积: 42.01 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: 2.74
• LOG S: -4.07
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6