N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 659065
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(cnc1)CNC(=O)C1Cc2c(OCC1)cccc2)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)12-22-13-20-10-17(22)11-21-19(23)16-7-8-24-18-6-4-3-5-15(18)9-16/h3-6,10,13-14,16H,7-9,11-12H2,1-2H3,(H,21,23)
• InChIKey: OKCVHHXGIVZFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.353248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9027768
• LogD (pH = 7.4): 2.345531
• Log P: 2.3780618
• 摩尔折射率: 94.0774 cm^3
• 极化性: 36.221695 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.38
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5