N-({4-hydroxy-1-[2-(1H-imidazol-1-yl)acetyl]azepan-4-yl}methyl)morpholine-4-carboxamide

• ChemBase编号: 631353
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: C(=O)(N1CCOCC1)NCC1(CCN(C(=O)Cn2cncc2)CCC1)O
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNC(=O)N1CCOCC1)Cn1ccnc1
• InChI: InChI=1S/C17H27N5O4/c23-15(12-20-7-4-18-14-20)21-5-1-2-17(25,3-6-21)13-19-16(24)22-8-10-26-11-9-22/h4,7,14,25H,1-3,5-6,8-13H2,(H,19,24)
• InChIKey: UJENQSDKQVZGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[2-(1H-imidazol-1-yl)acetyl]azepan-4-yl}methyl)morpholine-4-carboxamide
• IUPAC传统名: N-({4-hydroxy-1-[2-(imidazol-1-yl)acetyl]azepan-4-yl}methyl)morpholine-4-carboxamide
• 别名: N-{[4-hydroxy-1-(1H-imidazol-1-ylacetyl)-4-azepanyl]methyl}-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.252821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.650606
• LogD (pH = 7.4): -2.1861722
• Log P: -2.1267953
• 摩尔折射率: 94.8064 cm^3
• 极化性: 36.437386 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.62
• LOG S: -1.79
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4