2-(azepan-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 502270
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(c2c(CNC(=O)CN3CCCCCC3)cccn2)cncc1
• Canonical SMILES: O=C(CN1CCCCCC1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H23N5O/c23-16(13-21-9-3-1-2-4-10-21)20-12-15-6-5-7-19-17(15)22-11-8-18-14-22/h5-8,11,14H,1-4,9-10,12-13H2,(H,20,23)
• InChIKey: AISDCHCKUQEEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1-azepanyl)-N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.249059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8794208
• LogD (pH = 7.4): 0.31371695
• Log P: 1.2442437
• 摩尔折射率: 100.2522 cm^3
• 极化性: 34.422924 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5