N-[(4-hydroxyazepan-4-yl)methyl]-4-(3-methylphenoxy)benzamide

• ChemBase编号: 587270
• 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(Oc2cc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(c1)Oc1ccc(cc1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C21H26N2O3/c1-16-4-2-5-19(14-16)26-18-8-6-17(7-9-18)20(24)23-15-21(25)10-3-12-22-13-11-21/h2,4-9,14,22,25H,3,10-13,15H2,1H3,(H,23,24)
• InChIKey: CBCQKLFNMWIDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-4-(3-methylphenoxy)benzamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-4-(3-methylphenoxy)benzamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-4-(3-methylphenoxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.248779
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7508862
• LogD (pH = 7.4): 0.09807821
• Log P: 2.4560583
• 摩尔折射率: 102.298 cm^3
• 极化性: 39.558105 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: 3.21
• LOG S: -4.53
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5