(2E)-N-{[4-(cyclooctyloxy)phenyl]methyl}-3-(1H-imidazol-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

• ChemBase编号: 582106
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: N(C(=O)/C=C/c1nc[nH]c1)(Cc1cnccc1)Cc1ccc(OC2CCCCCCC2)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc(cc1)OC1CCCCCCC1)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C27H32N4O2/c32-27(15-12-24-18-29-21-30-24)31(20-23-7-6-16-28-17-23)19-22-10-13-26(14-11-22)33-25-8-4-2-1-3-5-9-25/h6-7,10-18,21,25H,1-5,8-9,19-20H2,(H,29,30)/b15-12+
• InChIKey: XJSAPJYFWIFTNR-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[4-(cyclooctyloxy)phenyl]methyl}-3-(1H-imidazol-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[4-(cyclooctyloxy)phenyl]methyl}-3-(1H-imidazol-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• 别名: (2E)-N-[4-(cyclooctyloxy)benzyl]-3-(1H-imidazol-4-yl)-N-(3-pyridinylmethyl)acrylamide

理论计算性质

JChem

• Acid pKa: 13.645536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0151644
• LogD (pH = 7.4): 4.6334186
• Log P: 4.6536975
• 摩尔折射率: 130.9309 cm^3
• 极化性: 50.362595 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.8
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8