N-(4-ethoxy-2-fluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 693713
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H25FN4O2/c1-2-27-17-7-8-19(18(21)14-17)23-20(26)25-11-5-10-24(12-13-25)15-16-6-3-4-9-22-16/h3-4,6-9,14H,2,5,10-13,15H2,1H3,(H,23,26)
• InChIKey: YBKMGVMYXJIJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethoxy-2-fluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(4-ethoxy-2-fluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(4-ethoxy-2-fluorophenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.632508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0200236
• LogD (pH = 7.4): 2.096414
• Log P: 2.1619532
• 摩尔折射率: 103.6683 cm^3
• 极化性: 39.070644 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.57
• LOG S: -1.96
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5