N-[(4-hydroxyazepan-4-yl)methyl]-4-(2-methoxyphenyl)benzamide

• ChemBase编号: 694705
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(NCC1(CCNCCC1)O)c1ccc(c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1ccc(cc1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C21H26N2O3/c1-26-19-6-3-2-5-18(19)16-7-9-17(10-8-16)20(24)23-15-21(25)11-4-13-22-14-12-21/h2-3,5-10,22,25H,4,11-15H2,1H3,(H,23,24)
• InChIKey: SOEQETQMYVFWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-4-(2-methoxyphenyl)benzamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-4-(2-methoxyphenyl)benzamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2'-methoxy-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.2205105
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2750406
• LogD (pH = 7.4): -0.4260762
• Log P: 1.9319038
• 摩尔折射率: 102.6154 cm^3
• 极化性: 40.94717 Å^3
• 极化表面积: 70.59 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: 3
• Log P: 1.82
• LOG S: -3.34
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5